REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1b39_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIXXXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.253 176.300 -0.079 0.000 1.140 1 M CA 0.000 55.180 55.300 -0.201 0.000 0.988 1 M CB 0.000 32.061 32.600 -0.898 0.000 1.302 2 E N 0.709 120.854 120.200 -0.092 0.000 2.502 2 E HA 0.066 4.420 4.350 0.007 0.000 0.194 2 E C 0.028 176.549 176.600 -0.132 0.000 1.062 2 E CA 0.824 57.171 56.400 -0.087 0.000 0.867 2 E CB -0.593 29.061 29.700 -0.076 0.000 0.888 2 E HN 0.811 nan 8.360 nan 0.000 0.510 3 N N -0.079 118.485 118.700 -0.227 0.000 2.434 3 N HA 0.124 4.868 4.740 0.007 0.000 0.196 3 N C -1.095 173.980 175.510 -0.725 0.000 1.183 3 N CA 0.191 52.978 53.050 -0.438 0.000 0.849 3 N CB 0.024 38.191 38.487 -0.535 0.000 0.992 3 N HN 0.033 nan 8.380 nan 0.000 0.460 4 F N -0.165 119.718 119.950 -0.113 0.000 2.556 4 F HA 0.352 4.883 4.527 0.007 0.000 0.314 4 F C 0.015 175.749 175.800 -0.110 0.000 1.106 4 F CA -1.146 56.791 58.000 -0.105 0.000 0.911 4 F CB 1.766 40.698 39.000 -0.114 0.000 1.190 4 F HN -0.245 nan 8.300 nan 0.000 0.448 5 Q N 2.956 122.801 119.800 0.074 0.000 2.290 5 Q HA 0.372 4.716 4.340 0.007 0.000 0.259 5 Q C -1.076 174.929 176.000 0.009 0.000 0.941 5 Q CA -0.699 55.110 55.803 0.009 0.000 0.912 5 Q CB 1.058 29.789 28.738 -0.012 0.000 1.244 5 Q HN 0.474 nan 8.270 nan 0.000 0.441 6 K N 2.948 123.319 120.400 -0.049 0.000 2.349 6 K HA 0.109 4.433 4.320 0.007 0.000 0.288 6 K C 0.097 176.686 176.600 -0.018 0.000 1.058 6 K CA -0.281 55.960 56.287 -0.076 0.000 0.953 6 K CB 1.188 33.540 32.500 -0.247 0.000 0.997 6 K HN 0.476 nan 8.250 nan 0.000 0.477 7 V N 2.338 122.262 119.914 0.017 0.000 2.575 7 V HA -0.084 4.041 4.120 0.007 0.000 0.242 7 V C 0.292 176.423 176.094 0.061 0.000 1.045 7 V CA 0.989 63.299 62.300 0.018 0.000 1.065 7 V CB -0.390 31.421 31.823 -0.020 0.000 0.717 7 V HN 0.964 nan 8.190 nan 0.000 0.467 8 E N -0.715 119.560 120.200 0.124 0.000 2.401 8 E HA 0.284 4.638 4.350 0.007 0.000 0.283 8 E C -0.866 175.876 176.600 0.238 0.000 1.053 8 E CA -0.856 55.636 56.400 0.153 0.000 0.842 8 E CB 1.118 30.874 29.700 0.094 0.000 1.222 8 E HN 0.068 nan 8.360 nan 0.000 0.429 9 K N 3.330 123.847 120.400 0.195 0.000 2.278 9 K HA 0.195 4.519 4.320 0.007 0.000 0.289 9 K C 0.206 176.770 176.600 -0.060 0.000 1.080 9 K CA -0.103 56.167 56.287 -0.028 0.000 0.934 9 K CB 0.102 32.566 32.500 -0.060 0.000 1.093 9 K HN 0.611 nan 8.250 nan 0.000 0.459 10 I N 2.311 122.841 120.570 -0.066 0.000 2.133 10 I HA -0.040 4.135 4.170 0.007 0.000 0.238 10 I C 1.385 177.464 176.117 -0.064 0.000 1.074 10 I CA 1.258 62.551 61.300 -0.010 0.000 1.342 10 I CB -0.124 37.901 38.000 0.042 0.000 1.053 10 I HN 0.801 nan 8.210 nan 0.000 0.404 11 G N -0.214 108.515 108.800 -0.119 0.000 2.561 11 G HA2 0.503 4.468 3.960 0.007 0.000 0.310 11 G HA3 0.503 4.468 3.960 0.007 0.000 0.310 11 G C -1.787 173.045 174.900 -0.114 0.000 1.292 11 G CA -0.492 44.547 45.100 -0.100 0.000 0.811 11 G HN 0.235 nan 8.290 nan 0.000 0.482 12 E N -1.245 118.918 120.200 -0.061 0.000 2.416 12 E HA 0.779 5.133 4.350 0.007 0.000 0.273 12 E C -0.212 176.388 176.600 0.000 0.000 0.935 12 E CA -0.836 55.570 56.400 0.011 0.000 0.784 12 E CB 2.461 32.222 29.700 0.101 0.000 1.301 12 E HN 1.382 nan 8.360 nan 0.000 0.454 13 G N -0.102 108.730 108.800 0.053 0.000 2.490 13 G HA2 0.216 4.180 3.960 0.007 0.000 0.308 13 G HA3 0.216 4.180 3.960 0.007 0.000 0.308 13 G C 0.361 175.226 174.900 -0.058 0.000 1.286 13 G CA 0.108 45.181 45.100 -0.044 0.000 0.825 13 G HN 0.372 nan 8.290 nan 0.000 0.479 14 T N 0.113 114.527 114.554 -0.233 0.000 2.592 14 T HA -0.237 4.117 4.350 0.007 0.000 0.267 14 T C 1.907 176.468 174.700 -0.232 0.000 1.060 14 T CA 2.731 64.628 62.100 -0.338 0.000 1.167 14 T CB -0.423 68.025 68.868 -0.701 0.000 0.863 14 T HN 0.398 nan 8.240 nan 0.000 0.431 15 Y N 1.229 121.506 120.300 -0.038 0.000 2.490 15 Y HA 0.453 5.008 4.550 0.008 0.000 0.285 15 Y C 1.705 177.440 175.900 -0.275 0.000 1.117 15 Y CA -0.143 57.866 58.100 -0.152 0.000 1.262 15 Y CB -0.305 38.056 38.460 -0.166 0.000 1.043 15 Y HN 0.470 nan 8.280 nan 0.000 0.553 16 G N -1.068 107.645 108.800 -0.146 0.000 2.392 16 G HA2 0.346 4.310 3.960 0.007 0.000 0.260 16 G HA3 0.346 4.310 3.960 0.007 0.000 0.260 16 G C -1.931 172.783 174.900 -0.309 0.000 1.226 16 G CA -0.211 44.615 45.100 -0.457 0.000 0.913 16 G HN -0.067 nan 8.290 nan 0.000 0.483 17 V N 0.012 119.765 119.914 -0.270 0.000 2.604 17 V HA 0.739 4.863 4.120 0.007 0.000 0.305 17 V C -0.711 175.272 176.094 -0.185 0.000 1.043 17 V CA -0.694 61.489 62.300 -0.197 0.000 0.888 17 V CB 1.631 33.343 31.823 -0.185 0.000 0.995 17 V HN 0.845 nan 8.190 nan 0.000 0.429 18 V N 7.796 127.572 119.914 -0.230 0.000 2.370 18 V HA 0.526 4.650 4.120 0.007 0.000 0.283 18 V C -0.864 175.094 176.094 -0.226 0.000 1.023 18 V CA -0.452 61.781 62.300 -0.111 0.000 0.857 18 V CB 1.131 32.930 31.823 -0.040 0.000 0.985 18 V HN 0.840 nan 8.190 nan 0.000 0.443 19 Y N 2.475 122.805 120.300 0.050 0.000 2.509 19 Y HA 0.499 5.052 4.550 0.005 0.000 0.341 19 Y C 0.345 176.273 175.900 0.047 0.000 1.038 19 Y CA -0.919 57.206 58.100 0.042 0.000 1.089 19 Y CB 1.665 40.136 38.460 0.018 0.000 1.241 19 Y HN 0.475 nan 8.280 nan 0.000 0.468 20 K N 1.732 122.258 120.400 0.211 0.000 2.205 20 K HA 0.782 5.106 4.320 0.007 0.000 0.279 20 K C -1.092 175.516 176.600 0.014 0.000 1.027 20 K CA -0.158 56.162 56.287 0.056 0.000 0.932 20 K CB 0.518 32.977 32.500 -0.067 0.000 1.032 20 K HN 0.825 nan 8.250 nan 0.000 0.466 21 A N 3.779 126.568 122.820 -0.052 0.000 2.593 21 A HA 0.546 4.870 4.320 0.007 0.000 0.290 21 A C -1.542 176.060 177.584 0.029 0.000 1.126 21 A CA -0.918 51.119 52.037 0.001 0.000 0.695 21 A CB 1.502 20.509 19.000 0.011 0.000 1.290 21 A HN 0.806 nan 8.150 nan 0.000 0.414 22 R N 1.299 121.858 120.500 0.098 0.000 2.534 22 R HA 0.286 4.630 4.340 0.007 0.000 0.301 22 R C -0.953 175.427 176.300 0.133 0.000 0.961 22 R CA -0.660 55.492 56.100 0.088 0.000 0.871 22 R CB 1.038 31.341 30.300 0.006 0.000 1.170 22 R HN 0.843 nan 8.270 nan 0.000 0.446 23 N N 3.616 122.371 118.700 0.092 0.000 2.434 23 N HA -0.043 4.701 4.740 0.007 0.000 0.268 23 N C 0.190 175.605 175.510 -0.158 0.000 1.256 23 N CA 0.507 53.475 53.050 -0.137 0.000 0.914 23 N CB 0.951 39.392 38.487 -0.077 0.000 1.088 23 N HN 0.618 nan 8.380 nan 0.000 0.478 24 K N 2.621 122.879 120.400 -0.238 0.000 2.362 24 K HA -0.128 4.196 4.320 0.007 0.000 0.200 24 K C 1.207 177.726 176.600 -0.135 0.000 1.046 24 K CA 0.531 56.720 56.287 -0.163 0.000 0.952 24 K CB 0.261 32.656 32.500 -0.175 0.000 0.753 24 K HN 0.406 nan 8.250 nan 0.000 0.466 25 L N 0.610 121.740 121.223 -0.154 0.000 2.121 25 L HA -0.056 4.288 4.340 0.007 0.000 0.200 25 L C 2.054 178.879 176.870 -0.075 0.000 1.132 25 L CA 1.843 56.618 54.840 -0.108 0.000 0.782 25 L CB -0.995 40.997 42.059 -0.111 0.000 0.940 25 L HN -0.010 nan 8.230 nan 0.000 0.458 26 T N -0.056 114.457 114.554 -0.067 0.000 2.624 26 T HA -0.084 4.270 4.350 0.007 0.000 0.268 26 T C 1.355 176.039 174.700 -0.027 0.000 1.041 26 T CA 1.946 64.024 62.100 -0.037 0.000 1.159 26 T CB -0.928 67.929 68.868 -0.018 0.000 0.863 26 T HN 0.737 nan 8.240 nan 0.000 0.434 27 G N 0.981 109.762 108.800 -0.030 0.000 2.176 27 G HA2 -0.231 3.734 3.960 0.007 0.000 0.232 27 G HA3 -0.231 3.734 3.960 0.007 0.000 0.232 27 G C -0.062 174.838 174.900 -0.001 0.000 0.986 27 G CA 0.225 45.314 45.100 -0.019 0.000 0.643 27 G HN 0.659 nan 8.290 nan 0.000 0.522 28 E N 0.482 120.689 120.200 0.013 0.000 2.452 28 E HA 0.342 4.696 4.350 0.007 0.000 0.261 28 E C 0.082 176.708 176.600 0.044 0.000 0.987 28 E CA -0.128 56.294 56.400 0.037 0.000 0.926 28 E CB 0.656 30.388 29.700 0.054 0.000 0.934 28 E HN 0.126 nan 8.360 nan 0.000 0.452 29 V N 5.987 125.911 119.914 0.016 0.000 2.407 29 V HA 0.300 4.424 4.120 0.007 0.000 0.278 29 V C 0.117 176.198 176.094 -0.021 0.000 1.037 29 V CA -0.284 61.978 62.300 -0.063 0.000 0.900 29 V CB 1.052 32.766 31.823 -0.181 0.000 0.983 29 V HN 0.536 nan 8.190 nan 0.000 0.459 30 V N 2.540 122.437 119.914 -0.028 0.000 3.160 30 V HA 1.024 5.148 4.120 0.007 0.000 0.310 30 V C -0.274 175.876 176.094 0.092 0.000 1.181 30 V CA -1.038 61.308 62.300 0.078 0.000 1.047 30 V CB 2.075 33.946 31.823 0.080 0.000 1.068 30 V HN 0.972 nan 8.190 nan 0.000 0.441 31 A N 2.400 125.357 122.820 0.228 0.000 2.288 31 A HA 0.797 5.121 4.320 0.007 0.000 0.320 31 A C -0.673 176.999 177.584 0.147 0.000 1.217 31 A CA -0.579 51.613 52.037 0.258 0.000 0.840 31 A CB 0.849 20.030 19.000 0.302 0.000 1.179 31 A HN 1.135 nan 8.150 nan 0.000 0.504 32 L N 3.159 124.432 121.223 0.082 0.000 2.295 32 L HA 0.412 4.757 4.340 0.007 0.000 0.281 32 L C -0.134 176.823 176.870 0.145 0.000 1.018 32 L CA -0.395 54.442 54.840 -0.006 0.000 0.841 32 L CB 1.078 43.032 42.059 -0.175 0.000 1.218 32 L HN 0.825 nan 8.230 nan 0.000 0.424 33 K N 5.507 126.010 120.400 0.171 0.000 2.234 33 K HA 0.224 4.548 4.320 0.007 0.000 0.277 33 K C -0.472 176.204 176.600 0.127 0.000 1.038 33 K CA -0.545 55.843 56.287 0.168 0.000 0.888 33 K CB 1.011 33.650 32.500 0.232 0.000 1.091 33 K HN 0.432 nan 8.250 nan 0.000 0.467 34 K N 6.690 127.150 120.400 0.099 0.000 2.253 34 K HA 0.164 4.488 4.320 0.007 0.000 0.277 34 K C -0.091 176.377 176.600 -0.219 0.000 1.053 34 K CA -0.693 55.570 56.287 -0.039 0.000 0.892 34 K CB 0.543 33.116 32.500 0.123 0.000 1.102 34 K HN 0.479 nan 8.250 nan 0.000 0.469 45 P HA 0.222 nan 4.420 nan 0.000 0.267 45 P C 0.924 178.210 177.300 -0.024 0.000 1.205 45 P CA 0.330 63.435 63.100 0.009 0.000 0.765 45 P CB 1.061 32.782 31.700 0.035 0.000 0.828 46 S N 1.947 117.642 115.700 -0.007 0.000 2.368 46 S HA -0.178 4.296 4.470 0.007 0.000 0.224 46 S C 1.985 176.564 174.600 -0.036 0.000 1.029 46 S CA 1.973 60.164 58.200 -0.014 0.000 0.988 46 S CB -0.916 62.290 63.200 0.010 0.000 0.838 46 S HN 0.574 nan 8.310 nan 0.000 0.462 47 T N 0.979 115.513 114.554 -0.033 0.000 2.720 47 T HA -0.044 4.310 4.350 0.007 0.000 0.268 47 T C 1.892 176.534 174.700 -0.096 0.000 1.037 47 T CA 1.932 64.002 62.100 -0.050 0.000 1.144 47 T CB -0.938 67.908 68.868 -0.036 0.000 0.864 47 T HN 0.596 nan 8.240 nan 0.000 0.444 48 A N 1.307 124.058 122.820 -0.116 0.000 1.933 48 A HA 0.066 4.391 4.320 0.007 0.000 0.218 48 A C 2.373 179.821 177.584 -0.225 0.000 1.175 48 A CA 1.322 53.222 52.037 -0.228 0.000 0.628 48 A CB -0.601 18.325 19.000 -0.125 0.000 0.814 48 A HN 0.587 nan 8.150 nan 0.000 0.444 49 I N 0.194 120.680 120.570 -0.141 0.000 2.142 49 I HA -0.250 3.924 4.170 0.007 0.000 0.240 49 I C 2.678 178.736 176.117 -0.098 0.000 1.078 49 I CA 1.716 62.938 61.300 -0.129 0.000 1.343 49 I CB -1.071 36.856 38.000 -0.120 0.000 1.046 49 I HN 0.463 nan 8.210 nan 0.000 0.405 50 R N 0.764 121.219 120.500 -0.075 0.000 2.081 50 R HA -0.213 4.132 4.340 0.007 0.000 0.235 50 R C 2.073 178.327 176.300 -0.076 0.000 1.131 50 R CA 1.550 57.615 56.100 -0.057 0.000 0.960 50 R CB -0.577 29.701 30.300 -0.036 0.000 0.856 50 R HN 0.335 nan 8.270 nan 0.000 0.436 51 E N 1.309 121.442 120.200 -0.111 0.000 2.072 51 E HA -0.123 4.231 4.350 0.007 0.000 0.191 51 E C 1.974 178.491 176.600 -0.138 0.000 0.985 51 E CA 0.980 57.307 56.400 -0.122 0.000 0.801 51 E CB 0.065 29.669 29.700 -0.159 0.000 0.750 51 E HN 0.163 nan 8.360 nan 0.000 0.452 52 I N 0.791 121.245 120.570 -0.193 0.000 2.264 52 I HA -0.230 3.945 4.170 0.007 0.000 0.248 52 I C 2.148 178.213 176.117 -0.086 0.000 1.111 52 I CA 1.240 62.441 61.300 -0.165 0.000 1.382 52 I CB -1.252 36.648 38.000 -0.166 0.000 1.060 52 I HN 0.094 nan 8.210 nan 0.000 0.418 53 S N 1.239 116.896 115.700 -0.072 0.000 2.406 53 S HA -0.009 4.466 4.470 0.007 0.000 0.228 53 S C 2.006 176.587 174.600 -0.031 0.000 1.020 53 S CA 0.823 58.997 58.200 -0.042 0.000 0.965 53 S CB -0.286 62.897 63.200 -0.028 0.000 0.798 53 S HN 0.442 nan 8.310 nan 0.000 0.488 54 L N 0.911 122.114 121.223 -0.033 0.000 2.376 54 L HA 0.077 4.421 4.340 0.007 0.000 0.219 54 L C 1.813 178.673 176.870 -0.017 0.000 1.133 54 L CA 0.578 55.406 54.840 -0.021 0.000 0.816 54 L CB -0.869 41.178 42.059 -0.020 0.000 0.933 54 L HN 0.250 nan 8.230 nan 0.000 0.449 55 L N 0.113 121.326 121.223 -0.016 0.000 2.201 55 L HA -0.133 4.211 4.340 0.007 0.000 0.212 55 L C 2.477 179.358 176.870 0.017 0.000 1.105 55 L CA 0.973 55.819 54.840 0.010 0.000 0.775 55 L CB -0.444 41.636 42.059 0.035 0.000 0.913 55 L HN 0.179 nan 8.230 nan 0.000 0.440 56 K N 0.399 120.799 120.400 -0.001 0.000 2.286 56 K HA -0.179 4.145 4.320 0.007 0.000 0.203 56 K C 1.673 178.276 176.600 0.004 0.000 1.045 56 K CA 1.218 57.504 56.287 -0.003 0.000 0.935 56 K CB 0.054 32.546 32.500 -0.015 0.000 0.737 56 K HN 0.424 nan 8.250 nan 0.000 0.460 57 E N -0.228 119.972 120.200 0.001 0.000 2.474 57 E HA -0.043 4.311 4.350 0.007 0.000 0.194 57 E C -0.100 176.503 176.600 0.005 0.000 1.041 57 E CA -0.055 56.346 56.400 0.002 0.000 0.874 57 E CB 0.238 29.937 29.700 -0.003 0.000 0.914 57 E HN 0.078 nan 8.360 nan 0.000 0.498 58 L N 2.760 123.990 121.223 0.012 0.000 2.437 58 L HA 0.116 4.461 4.340 0.007 0.000 0.243 58 L C -0.868 176.068 176.870 0.111 0.000 1.346 58 L CA 0.345 55.222 54.840 0.062 0.000 1.233 58 L CB -0.835 41.237 42.059 0.022 0.000 1.436 58 L HN -0.087 nan 8.230 nan 0.000 0.416 59 N N 1.358 120.088 118.700 0.049 0.000 2.456 59 N HA 0.504 5.248 4.740 0.007 0.000 0.288 59 N C -1.087 174.249 175.510 -0.291 0.000 1.059 59 N CA -0.619 52.391 53.050 -0.066 0.000 0.946 59 N CB 0.896 39.347 38.487 -0.060 0.000 1.150 59 N HN 0.442 nan 8.380 nan 0.000 0.479 60 H N 0.831 119.660 119.070 -0.403 0.000 3.094 60 H HA 0.209 4.769 4.556 0.007 0.000 0.346 60 H C -2.317 172.830 175.328 -0.301 0.000 1.238 60 H CA -1.413 54.287 56.048 -0.579 0.000 1.209 60 H CB 1.817 30.956 29.762 -1.037 0.000 1.911 60 H HN 0.304 nan 8.280 nan 0.000 0.540 61 P HA -0.048 nan 4.420 nan 0.000 0.225 61 P C -0.179 177.097 177.300 -0.040 0.000 1.148 61 P CA 1.119 64.068 63.100 -0.252 0.000 0.779 61 P CB 0.211 31.727 31.700 -0.308 0.000 0.780 62 N N -0.898 117.918 118.700 0.194 0.000 2.238 62 N HA 0.138 4.882 4.740 0.007 0.000 0.222 62 N C -0.277 175.273 175.510 0.067 0.000 1.133 62 N CA -0.074 53.046 53.050 0.116 0.000 0.854 62 N CB 0.384 38.933 38.487 0.103 0.000 1.041 62 N HN 0.035 nan 8.380 nan 0.000 0.510 63 I N 1.380 121.991 120.570 0.069 0.000 2.389 63 I HA 0.238 4.412 4.170 0.007 0.000 0.288 63 I C 0.121 176.268 176.117 0.050 0.000 0.999 63 I CA -0.868 60.453 61.300 0.035 0.000 1.129 63 I CB 1.643 39.625 38.000 -0.029 0.000 1.288 63 I HN -0.242 nan 8.210 nan 0.000 0.444 64 V N 6.704 126.655 119.914 0.062 0.000 2.475 64 V HA -0.074 4.051 4.120 0.007 0.000 0.292 64 V C 0.958 177.154 176.094 0.170 0.000 1.003 64 V CA 0.062 62.400 62.300 0.063 0.000 1.120 64 V CB 0.026 31.832 31.823 -0.027 0.000 0.937 64 V HN 0.684 nan 8.190 nan 0.000 0.476 65 K N 5.191 125.689 120.400 0.163 0.000 2.368 65 K HA 0.204 4.528 4.320 0.007 0.000 0.282 65 K C -0.371 176.393 176.600 0.273 0.000 1.035 65 K CA -0.703 55.687 56.287 0.173 0.000 0.973 65 K CB 0.633 33.186 32.500 0.089 0.000 0.957 65 K HN 0.536 nan 8.250 nan 0.000 0.474 66 L N 6.936 128.275 121.223 0.193 0.000 2.312 66 L HA 0.150 4.494 4.340 0.007 0.000 0.287 66 L C 0.386 177.201 176.870 -0.091 0.000 1.091 66 L CA 0.266 55.050 54.840 -0.094 0.000 0.846 66 L CB 0.342 42.352 42.059 -0.081 0.000 1.219 66 L HN 0.873 nan 8.230 nan 0.000 0.439 67 L N 2.876 124.039 121.223 -0.100 0.000 2.056 67 L HA 0.125 4.469 4.340 0.007 0.000 0.207 67 L C 0.284 177.127 176.870 -0.045 0.000 1.078 67 L CA 0.890 55.711 54.840 -0.032 0.000 0.749 67 L CB -0.147 41.924 42.059 0.019 0.000 0.901 67 L HN 0.680 nan 8.230 nan 0.000 0.433 68 D N -2.383 117.958 120.400 -0.098 0.000 2.728 68 D HA 0.278 4.922 4.640 0.007 0.000 0.249 68 D C -1.499 174.755 176.300 -0.076 0.000 1.225 68 D CA -0.238 53.733 54.000 -0.048 0.000 0.748 68 D CB 2.986 43.802 40.800 0.026 0.000 1.326 68 D HN -0.394 nan 8.370 nan 0.000 0.426 69 V N 2.075 121.977 119.914 -0.020 0.000 2.407 69 V HA 0.510 4.635 4.120 0.007 0.000 0.291 69 V C 0.002 176.146 176.094 0.083 0.000 1.018 69 V CA -0.549 61.754 62.300 0.006 0.000 0.842 69 V CB 1.420 33.240 31.823 -0.005 0.000 0.996 69 V HN 0.365 nan 8.190 nan 0.000 0.426 70 I N 4.729 125.386 120.570 0.145 0.000 2.405 70 I HA 0.363 4.537 4.170 0.007 0.000 0.280 70 I C -0.593 175.703 176.117 0.298 0.000 1.027 70 I CA -0.488 60.940 61.300 0.213 0.000 1.161 70 I CB 1.027 39.169 38.000 0.238 0.000 1.300 70 I HN 0.631 nan 8.210 nan 0.000 0.463 71 H N 5.877 125.015 119.070 0.112 0.000 2.597 71 H HA 0.580 5.140 4.556 0.007 0.000 0.303 71 H C -0.743 174.642 175.328 0.095 0.000 1.057 71 H CA -0.582 55.517 56.048 0.085 0.000 1.261 71 H CB 0.809 30.601 29.762 0.049 0.000 1.397 71 H HN 0.629 nan 8.280 nan 0.000 0.461 72 T N 1.315 115.944 114.554 0.125 0.000 2.923 72 T HA 0.320 4.674 4.350 0.007 0.000 0.311 72 T C -0.200 174.528 174.700 0.047 0.000 1.183 72 T CA -1.054 61.058 62.100 0.021 0.000 1.020 72 T CB 1.338 70.274 68.868 0.114 0.000 1.165 72 T HN 0.553 nan 8.240 nan 0.000 0.482 73 E N 1.757 121.950 120.200 -0.012 0.000 2.238 73 E HA -0.266 4.088 4.350 0.007 0.000 0.219 73 E C 0.088 176.710 176.600 0.037 0.000 1.275 73 E CA 0.753 57.162 56.400 0.015 0.000 0.714 73 E CB -1.926 27.801 29.700 0.045 0.000 1.154 73 E HN 0.820 nan 8.360 nan 0.000 0.363 74 N N -2.219 116.514 118.700 0.055 0.000 2.815 74 N HA -0.236 4.508 4.740 0.007 0.000 0.247 74 N C -0.819 174.738 175.510 0.078 0.000 1.030 74 N CA 2.032 55.146 53.050 0.107 0.000 0.881 74 N CB -0.891 37.630 38.487 0.057 0.000 1.134 74 N HN 0.579 nan 8.380 nan 0.000 0.582 75 K N 0.070 120.512 120.400 0.070 0.000 2.221 75 K HA 0.630 4.955 4.320 0.007 0.000 0.258 75 K C -0.658 175.884 176.600 -0.097 0.000 0.944 75 K CA -0.994 55.244 56.287 -0.082 0.000 0.823 75 K CB 2.410 34.844 32.500 -0.110 0.000 1.113 75 K HN -0.014 nan 8.250 nan 0.000 0.431 76 L N 2.832 123.858 121.223 -0.329 0.000 2.341 76 L HA 0.446 4.790 4.340 0.007 0.000 0.278 76 L C -1.771 174.807 176.870 -0.487 0.000 1.005 76 L CA -0.576 54.119 54.840 -0.242 0.000 0.818 76 L CB 0.852 42.812 42.059 -0.165 0.000 1.259 76 L HN 0.521 nan 8.230 nan 0.000 0.418 77 Y N 5.251 125.560 120.300 0.014 0.000 2.338 77 Y HA 0.566 5.119 4.550 0.006 0.000 0.333 77 Y C -0.673 175.191 175.900 -0.060 0.000 0.968 77 Y CA -0.676 57.411 58.100 -0.023 0.000 1.123 77 Y CB 1.734 40.179 38.460 -0.024 0.000 1.165 77 Y HN 0.363 nan 8.280 nan 0.000 0.452 78 L N 4.778 126.026 121.223 0.042 0.000 2.287 78 L HA 0.596 4.940 4.340 0.007 0.000 0.287 78 L C -0.814 175.933 176.870 -0.204 0.000 1.022 78 L CA -1.090 53.664 54.840 -0.143 0.000 0.814 78 L CB 1.274 43.244 42.059 -0.149 0.000 1.217 78 L HN 0.331 nan 8.230 nan 0.000 0.420 79 V N 3.970 123.709 119.914 -0.292 0.000 2.328 79 V HA 0.392 4.516 4.120 0.007 0.000 0.278 79 V C -0.215 175.749 176.094 -0.217 0.000 1.021 79 V CA -0.290 61.887 62.300 -0.205 0.000 0.838 79 V CB 0.871 32.613 31.823 -0.135 0.000 0.999 79 V HN 0.387 nan 8.190 nan 0.000 0.447 80 F N 1.605 121.571 119.950 0.027 0.000 2.541 80 F HA 0.450 4.981 4.527 0.007 0.000 0.331 80 F C 0.765 176.606 175.800 0.069 0.000 1.057 80 F CA -0.950 57.080 58.000 0.050 0.000 0.975 80 F CB 1.139 40.171 39.000 0.052 0.000 1.246 80 F HN 0.508 nan 8.300 nan 0.000 0.484 81 E N 1.329 121.704 120.200 0.292 0.000 2.442 81 E HA 0.011 4.365 4.350 0.007 0.000 0.262 81 E C -1.362 175.368 176.600 0.217 0.000 1.004 81 E CA -0.153 56.367 56.400 0.201 0.000 0.928 81 E CB 0.508 30.297 29.700 0.149 0.000 0.937 81 E HN 0.448 nan 8.360 nan 0.000 0.446 82 F N 4.452 124.423 119.950 0.036 0.000 2.422 82 F HA 0.483 5.013 4.527 0.006 0.000 0.333 82 F C -1.354 174.411 175.800 -0.058 0.000 1.095 82 F CA -0.713 57.270 58.000 -0.028 0.000 1.038 82 F CB 0.751 39.708 39.000 -0.072 0.000 1.156 82 F HN 0.373 nan 8.300 nan 0.000 0.483 83 L N 5.162 125.951 121.223 -0.724 0.000 2.381 83 L HA 0.340 4.684 4.340 0.007 0.000 0.268 83 L C 0.125 176.449 176.870 -0.911 0.000 0.997 83 L CA -0.487 54.040 54.840 -0.522 0.000 0.818 83 L CB 2.004 43.898 42.059 -0.274 0.000 1.310 83 L HN 0.672 nan 8.230 nan 0.000 0.416 84 H N -0.443 118.392 119.070 -0.392 0.000 2.502 84 H HA 0.120 4.680 4.556 0.007 0.000 0.283 84 H C 0.071 175.266 175.328 -0.221 0.000 1.015 84 H CA 0.505 56.400 56.048 -0.255 0.000 1.298 84 H CB 0.295 30.054 29.762 -0.005 0.000 1.411 84 H HN 0.507 nan 8.280 nan 0.000 0.556 85 Q N 0.645 120.372 119.800 -0.121 0.000 2.456 85 Q HA 0.268 4.612 4.340 0.007 0.000 0.284 85 Q C -1.578 174.340 176.000 -0.138 0.000 1.061 85 Q CA -1.061 54.678 55.803 -0.107 0.000 0.799 85 Q CB 2.072 30.775 28.738 -0.060 0.000 1.445 85 Q HN 0.267 nan 8.270 nan 0.000 0.411 86 D N 0.601 120.944 120.400 -0.095 0.000 2.442 86 D HA 0.201 4.846 4.640 0.007 0.000 0.254 86 D C 0.425 176.708 176.300 -0.027 0.000 1.069 86 D CA -0.748 53.196 54.000 -0.093 0.000 1.017 86 D CB 0.857 41.601 40.800 -0.094 0.000 1.172 86 D HN 0.501 nan 8.370 nan 0.000 0.561 87 L N -0.190 121.012 121.223 -0.035 0.000 2.240 87 L HA 0.061 4.405 4.340 0.007 0.000 0.211 87 L C 1.894 178.824 176.870 0.100 0.000 1.106 87 L CA 1.431 56.303 54.840 0.054 0.000 0.793 87 L CB -0.579 41.480 42.059 -0.001 0.000 0.927 87 L HN 0.480 nan 8.230 nan 0.000 0.446 88 K N 0.545 120.970 120.400 0.040 0.000 1.985 88 K HA -0.173 4.152 4.320 0.007 0.000 0.210 88 K C 1.978 178.621 176.600 0.073 0.000 1.047 88 K CA 1.918 58.236 56.287 0.052 0.000 0.932 88 K CB -0.280 32.231 32.500 0.017 0.000 0.716 88 K HN 0.284 nan 8.250 nan 0.000 0.439 89 K N -0.563 119.875 120.400 0.064 0.000 2.063 89 K HA -0.165 4.160 4.320 0.007 0.000 0.208 89 K C 2.145 178.835 176.600 0.149 0.000 1.048 89 K CA 1.512 57.849 56.287 0.083 0.000 0.928 89 K CB -0.429 32.108 32.500 0.060 0.000 0.713 89 K HN 0.140 nan 8.250 nan 0.000 0.442 90 F N 1.820 121.772 119.950 0.003 0.000 2.171 90 F HA -0.131 4.400 4.527 0.006 0.000 0.300 90 F C 2.108 177.943 175.800 0.059 0.000 1.090 90 F CA 1.314 59.325 58.000 0.019 0.000 1.293 90 F CB -0.215 38.810 39.000 0.043 0.000 1.013 90 F HN -0.047 nan 8.300 nan 0.000 0.486 91 M N -0.387 119.258 119.600 0.076 0.000 2.099 91 M HA -0.206 4.278 4.480 0.007 0.000 0.262 91 M C 1.883 178.167 176.300 -0.027 0.000 1.067 91 M CA 1.798 57.081 55.300 -0.028 0.000 1.124 91 M CB -0.569 32.058 32.600 0.046 0.000 1.353 91 M HN -0.005 nan 8.290 nan 0.000 0.410 92 D N 0.621 121.033 120.400 0.020 0.000 2.084 92 D HA -0.114 4.530 4.640 0.007 0.000 0.194 92 D C 1.934 178.242 176.300 0.013 0.000 0.990 92 D CA 1.730 55.744 54.000 0.023 0.000 0.826 92 D CB -0.352 40.471 40.800 0.039 0.000 0.971 92 D HN 0.323 nan 8.370 nan 0.000 0.453 93 A N 0.396 123.232 122.820 0.027 0.000 1.986 93 A HA -0.155 4.170 4.320 0.007 0.000 0.220 93 A C 2.231 179.828 177.584 0.021 0.000 1.171 93 A CA 1.782 53.842 52.037 0.039 0.000 0.640 93 A CB -0.308 18.735 19.000 0.073 0.000 0.811 93 A HN 0.175 nan 8.150 nan 0.000 0.451 94 S N -0.926 114.731 115.700 -0.072 0.000 2.556 94 S HA 0.407 4.881 4.470 0.007 0.000 0.216 94 S C 1.885 176.435 174.600 -0.084 0.000 0.970 94 S CA 0.391 58.530 58.200 -0.102 0.000 0.912 94 S CB 0.057 63.078 63.200 -0.299 0.000 0.790 94 S HN 0.769 nan 8.310 nan 0.000 0.504 95 A N 2.154 124.942 122.820 -0.052 0.000 1.896 95 A HA -0.193 4.131 4.320 0.007 0.000 0.220 95 A C 1.992 179.552 177.584 -0.041 0.000 1.206 95 A CA 1.643 53.656 52.037 -0.040 0.000 0.647 95 A CB -0.885 18.103 19.000 -0.019 0.000 0.828 95 A HN 0.434 nan 8.150 nan 0.000 0.455 96 L N -0.212 120.990 121.223 -0.035 0.000 2.042 96 L HA -0.165 4.179 4.340 0.007 0.000 0.210 96 L C 2.916 179.758 176.870 -0.047 0.000 1.076 96 L CA 2.744 57.563 54.840 -0.035 0.000 0.749 96 L CB -0.645 41.397 42.059 -0.029 0.000 0.893 96 L HN 0.722 nan 8.230 nan 0.000 0.432 97 T N -4.507 110.009 114.554 -0.063 0.000 3.039 97 T HA 0.470 4.824 4.350 0.007 0.000 0.250 97 T C 1.001 175.654 174.700 -0.077 0.000 1.052 97 T CA 0.299 62.352 62.100 -0.077 0.000 1.125 97 T CB -0.108 68.692 68.868 -0.113 0.000 0.908 97 T HN 0.539 nan 8.240 nan 0.000 0.473 98 G N 1.331 110.081 108.800 -0.083 0.000 2.716 98 G HA2 -0.066 3.898 3.960 0.007 0.000 0.686 98 G HA3 -0.066 3.898 3.960 0.007 0.000 0.686 98 G C -0.627 174.218 174.900 -0.091 0.000 1.337 98 G CA -0.632 44.423 45.100 -0.075 0.000 0.829 98 G HN 0.659 nan 8.290 nan 0.000 0.599 99 I N 3.079 123.604 120.570 -0.076 0.000 2.471 99 I HA 0.210 4.384 4.170 0.007 0.000 0.286 99 I C -1.384 174.732 176.117 -0.001 0.000 1.079 99 I CA -1.615 59.655 61.300 -0.049 0.000 1.398 99 I CB 0.944 38.954 38.000 0.016 0.000 1.403 99 I HN 0.281 nan 8.210 nan 0.000 0.530 100 P HA -0.049 nan 4.420 nan 0.000 0.267 100 P C 0.609 177.922 177.300 0.021 0.000 1.200 100 P CA -0.244 62.856 63.100 0.001 0.000 0.772 100 P CB 0.769 32.465 31.700 -0.008 0.000 0.855 101 L N 5.808 127.051 121.223 0.033 0.000 2.013 101 L HA -0.124 4.220 4.340 0.007 0.000 0.212 101 L C -0.857 176.029 176.870 0.028 0.000 1.073 101 L CA 2.603 57.484 54.840 0.068 0.000 0.753 101 L CB -1.991 40.120 42.059 0.086 0.000 0.890 101 L HN 0.398 nan 8.230 nan 0.000 0.432 102 P HA -0.171 nan 4.420 nan 0.000 0.219 102 P C 1.749 178.998 177.300 -0.085 0.000 1.146 102 P CA 1.090 64.150 63.100 -0.066 0.000 0.808 102 P CB -0.038 31.623 31.700 -0.065 0.000 0.779 103 L N -1.070 120.097 121.223 -0.093 0.000 2.131 103 L HA 0.013 4.357 4.340 0.007 0.000 0.206 103 L C 2.123 178.849 176.870 -0.240 0.000 1.087 103 L CA 1.346 56.043 54.840 -0.239 0.000 0.767 103 L CB -1.041 40.891 42.059 -0.211 0.000 0.917 103 L HN -0.142 nan 8.230 nan 0.000 0.441 104 I N -0.330 120.235 120.570 -0.008 0.000 2.163 104 I HA -0.362 3.813 4.170 0.007 0.000 0.243 104 I C 2.544 178.774 176.117 0.189 0.000 1.085 104 I CA 1.644 63.047 61.300 0.172 0.000 1.347 104 I CB -0.397 37.758 38.000 0.258 0.000 1.044 104 I HN 0.319 nan 8.210 nan 0.000 0.408 105 K N 0.505 120.973 120.400 0.113 0.000 2.026 105 K HA -0.223 4.102 4.320 0.007 0.000 0.208 105 K C 2.386 179.060 176.600 0.123 0.000 1.048 105 K CA 1.925 58.254 56.287 0.071 0.000 0.929 105 K CB -0.139 32.228 32.500 -0.221 0.000 0.713 105 K HN 0.106 nan 8.250 nan 0.000 0.439 106 S N -0.481 115.233 115.700 0.024 0.000 2.370 106 S HA -0.160 4.314 4.470 0.007 0.000 0.226 106 S C 1.910 176.644 174.600 0.223 0.000 1.033 106 S CA 1.077 59.311 58.200 0.058 0.000 1.011 106 S CB -0.372 62.789 63.200 -0.066 0.000 0.852 106 S HN 0.361 nan 8.310 nan 0.000 0.457 107 Y N 1.162 121.518 120.300 0.093 0.000 2.097 107 Y HA -0.065 4.489 4.550 0.007 0.000 0.282 107 Y C 2.349 178.287 175.900 0.062 0.000 1.152 107 Y CA 0.812 58.959 58.100 0.078 0.000 1.136 107 Y CB -1.403 37.116 38.460 0.098 0.000 0.975 107 Y HN 0.294 nan 8.280 nan 0.000 0.498 108 L N -0.749 120.611 121.223 0.228 0.000 2.046 108 L HA -0.216 4.129 4.340 0.007 0.000 0.208 108 L C 2.273 179.165 176.870 0.037 0.000 1.077 108 L CA 1.519 56.425 54.840 0.110 0.000 0.747 108 L CB -1.174 40.910 42.059 0.041 0.000 0.896 108 L HN 0.145 nan 8.230 nan 0.000 0.432 109 F N 0.116 119.957 119.950 -0.181 0.000 2.102 109 F HA -0.256 4.275 4.527 0.007 0.000 0.298 109 F C 2.503 178.150 175.800 -0.256 0.000 1.105 109 F CA 2.053 59.734 58.000 -0.531 0.000 1.239 109 F CB -0.281 38.385 39.000 -0.556 0.000 0.991 109 F HN 0.203 nan 8.300 nan 0.000 0.474 110 Q N 0.097 119.913 119.800 0.027 0.000 2.119 110 Q HA -0.156 4.189 4.340 0.007 0.000 0.201 110 Q C 2.333 178.272 176.000 -0.102 0.000 0.972 110 Q CA 1.729 57.506 55.803 -0.043 0.000 0.847 110 Q CB -0.277 28.516 28.738 0.091 0.000 0.903 110 Q HN 0.475 nan 8.270 nan 0.000 0.433 111 L N 0.315 121.500 121.223 -0.064 0.000 2.046 111 L HA -0.216 4.128 4.340 0.007 0.000 0.208 111 L C 2.272 179.074 176.870 -0.114 0.000 1.077 111 L CA 0.961 55.761 54.840 -0.067 0.000 0.747 111 L CB -0.455 41.585 42.059 -0.031 0.000 0.896 111 L HN 0.259 nan 8.230 nan 0.000 0.432 112 L N -0.741 120.380 121.223 -0.170 0.000 2.083 112 L HA -0.251 4.093 4.340 0.007 0.000 0.209 112 L C 2.683 179.389 176.870 -0.273 0.000 1.083 112 L CA 1.284 56.001 54.840 -0.204 0.000 0.752 112 L CB -0.425 41.486 42.059 -0.246 0.000 0.899 112 L HN 0.341 nan 8.230 nan 0.000 0.433 113 Q N -0.539 119.046 119.800 -0.358 0.000 2.119 113 Q HA -0.130 4.214 4.340 0.007 0.000 0.201 113 Q C 2.331 178.134 176.000 -0.330 0.000 0.972 113 Q CA 1.338 56.960 55.803 -0.301 0.000 0.847 113 Q CB -0.360 28.238 28.738 -0.234 0.000 0.903 113 Q HN 0.598 nan 8.270 nan 0.000 0.433 114 G N 0.995 109.605 108.800 -0.318 0.000 2.446 114 G HA2 -0.244 3.720 3.960 0.007 0.000 0.217 114 G HA3 -0.244 3.720 3.960 0.007 0.000 0.217 114 G C 1.365 176.080 174.900 -0.309 0.000 1.168 114 G CA 0.677 45.533 45.100 -0.407 0.000 0.771 114 G HN 0.201 nan 8.290 nan 0.000 0.551 115 L N 0.623 121.714 121.223 -0.220 0.000 2.083 115 L HA -0.044 4.300 4.340 0.007 0.000 0.209 115 L C 3.389 180.018 176.870 -0.402 0.000 1.083 115 L CA 0.952 55.580 54.840 -0.354 0.000 0.752 115 L CB -0.488 41.376 42.059 -0.326 0.000 0.899 115 L HN 0.320 nan 8.230 nan 0.000 0.433 116 A N 0.066 122.764 122.820 -0.204 0.000 1.873 116 A HA -0.241 4.083 4.320 0.007 0.000 0.215 116 A C 2.164 179.717 177.584 -0.051 0.000 1.186 116 A CA 1.282 53.270 52.037 -0.082 0.000 0.616 116 A CB -0.764 18.206 19.000 -0.050 0.000 0.823 116 A HN 0.350 nan 8.150 nan 0.000 0.442 117 F N 0.646 120.454 119.950 -0.236 0.000 2.043 117 F HA -0.283 4.248 4.527 0.007 0.000 0.297 117 F C 2.521 178.282 175.800 -0.064 0.000 1.121 117 F CA 1.965 59.864 58.000 -0.168 0.000 1.199 117 F CB -0.804 37.944 39.000 -0.421 0.000 0.968 117 F HN 0.302 nan 8.300 nan 0.000 0.478 118 C N -0.238 118.899 119.300 -0.271 0.000 2.446 118 C HA -0.154 4.310 4.460 0.007 0.000 0.277 118 C C 2.631 177.616 174.990 -0.008 0.000 1.275 118 C CA 1.340 60.186 59.018 -0.286 0.000 1.727 118 C CB -1.791 25.666 27.740 -0.471 0.000 2.010 118 C HN 0.556 nan 8.230 nan 0.000 0.486 119 H N 0.769 119.836 119.070 -0.005 0.000 2.457 119 H HA -0.115 4.445 4.556 0.007 0.000 0.294 119 H C 2.425 177.726 175.328 -0.045 0.000 1.064 119 H CA 1.410 57.475 56.048 0.029 0.000 1.330 119 H CB 0.012 29.811 29.762 0.061 0.000 1.395 119 H HN 0.599 nan 8.280 nan 0.000 0.541 120 S N 0.149 115.842 115.700 -0.011 0.000 2.453 120 S HA -0.146 4.328 4.470 0.007 0.000 0.231 120 S C 1.231 175.650 174.600 -0.301 0.000 1.005 120 S CA 0.974 59.086 58.200 -0.146 0.000 0.949 120 S CB -0.215 62.868 63.200 -0.196 0.000 0.774 120 S HN 0.516 nan 8.310 nan 0.000 0.510 121 H N 1.000 119.938 119.070 -0.220 0.000 2.529 121 H HA 0.452 5.012 4.556 0.007 0.000 0.277 121 H C 0.308 175.588 175.328 -0.080 0.000 1.004 121 H CA -0.125 55.810 56.048 -0.189 0.000 1.167 121 H CB 0.252 29.829 29.762 -0.309 0.000 1.445 121 H HN 0.037 nan 8.280 nan 0.000 0.554 122 R N -0.429 120.099 120.500 0.046 0.000 3.656 122 R HA -0.115 4.229 4.340 0.007 0.000 0.297 122 R C -1.159 175.211 176.300 0.117 0.000 1.166 122 R CA 0.268 56.408 56.100 0.066 0.000 0.799 122 R CB -2.649 27.668 30.300 0.028 0.000 1.285 122 R HN 0.135 nan 8.270 nan 0.000 0.477 123 V N 2.150 122.178 119.914 0.190 0.000 2.513 123 V HA 0.549 4.673 4.120 0.007 0.000 0.299 123 V C 0.899 177.266 176.094 0.456 0.000 1.035 123 V CA -0.725 61.728 62.300 0.254 0.000 0.889 123 V CB 2.231 34.178 31.823 0.206 0.000 0.988 123 V HN 0.128 nan 8.190 nan 0.000 0.440 124 L N 2.540 123.990 121.223 0.378 0.000 2.330 124 L HA 0.582 4.926 4.340 0.007 0.000 0.271 124 L C 0.915 177.885 176.870 0.167 0.000 1.013 124 L CA -0.745 54.320 54.840 0.375 0.000 0.816 124 L CB 1.460 43.674 42.059 0.258 0.000 1.287 124 L HN 0.676 nan 8.230 nan 0.000 0.435 125 H N 1.412 120.361 119.070 -0.201 0.000 2.329 125 H HA 0.075 4.635 4.556 0.007 0.000 0.306 125 H C 1.646 176.888 175.328 -0.144 0.000 1.062 125 H CA 1.367 57.090 56.048 -0.543 0.000 1.364 125 H CB 0.459 29.615 29.762 -1.010 0.000 1.409 125 H HN 0.715 nan 8.280 nan 0.000 0.519 126 R N -0.557 120.051 120.500 0.181 0.000 3.746 126 R HA -0.198 4.147 4.340 0.007 0.000 0.465 126 R C -0.670 175.724 176.300 0.158 0.000 0.725 126 R CA 1.528 57.715 56.100 0.146 0.000 1.545 126 R CB -1.700 28.694 30.300 0.157 0.000 2.197 126 R HN 0.531 nan 8.270 nan 0.000 0.438 127 D N 0.481 121.092 120.400 0.352 0.000 2.819 127 D HA 0.289 4.934 4.640 0.007 0.000 0.326 127 D C -0.035 176.250 176.300 -0.024 0.000 1.408 127 D CA -0.214 53.908 54.000 0.203 0.000 0.811 127 D CB 0.201 41.125 40.800 0.207 0.000 1.148 127 D HN 0.214 nan 8.370 nan 0.000 0.457 128 L N 1.598 122.670 121.223 -0.253 0.000 2.525 128 L HA 0.163 4.507 4.340 0.007 0.000 0.278 128 L C 0.629 177.296 176.870 -0.339 0.000 1.218 128 L CA 0.619 55.188 54.840 -0.452 0.000 0.878 128 L CB 0.282 42.119 42.059 -0.369 0.000 1.127 128 L HN 0.121 nan 8.230 nan 0.000 0.492 129 K N 1.708 121.843 120.400 -0.442 0.000 2.610 129 K HA 0.349 4.674 4.320 0.007 0.000 0.278 129 K C -2.847 173.484 176.600 -0.448 0.000 0.964 129 K CA -1.581 54.307 56.287 -0.665 0.000 0.859 129 K CB 1.353 33.590 32.500 -0.438 0.000 1.434 129 K HN -0.050 nan 8.250 nan 0.000 0.410 130 P HA -0.229 nan 4.420 nan 0.000 0.217 130 P C 0.660 177.873 177.300 -0.144 0.000 1.151 130 P CA 1.609 64.592 63.100 -0.195 0.000 0.849 130 P CB 0.149 31.798 31.700 -0.085 0.000 0.787 131 Q N -1.342 118.375 119.800 -0.137 0.000 2.291 131 Q HA -0.093 4.251 4.340 0.007 0.000 0.206 131 Q C 1.234 177.156 176.000 -0.130 0.000 0.976 131 Q CA 1.017 56.751 55.803 -0.116 0.000 0.875 131 Q CB -0.867 27.806 28.738 -0.108 0.000 0.927 131 Q HN 0.276 nan 8.270 nan 0.000 0.450 132 N N -0.314 118.294 118.700 -0.153 0.000 2.314 132 N HA 0.124 4.868 4.740 0.007 0.000 0.200 132 N C -0.822 174.602 175.510 -0.144 0.000 1.135 132 N CA 0.252 53.221 53.050 -0.134 0.000 0.835 132 N CB 0.486 38.897 38.487 -0.126 0.000 0.989 132 N HN 0.220 nan 8.380 nan 0.000 0.478 133 L N 1.341 122.471 121.223 -0.156 0.000 2.319 133 L HA 0.466 4.810 4.340 0.007 0.000 0.281 133 L C -0.580 176.184 176.870 -0.176 0.000 1.005 133 L CA -0.428 54.315 54.840 -0.162 0.000 0.828 133 L CB 1.683 43.640 42.059 -0.170 0.000 1.227 133 L HN -0.236 nan 8.230 nan 0.000 0.415 134 L N 5.348 126.462 121.223 -0.181 0.000 2.329 134 L HA 0.659 5.003 4.340 0.007 0.000 0.279 134 L C -0.240 176.496 176.870 -0.224 0.000 1.014 134 L CA -0.742 53.981 54.840 -0.195 0.000 0.814 134 L CB 2.117 44.065 42.059 -0.186 0.000 1.257 134 L HN 0.560 nan 8.230 nan 0.000 0.424 135 I N -0.236 120.193 120.570 -0.235 0.000 2.785 135 I HA 0.621 4.795 4.170 0.007 0.000 0.302 135 I C -0.812 175.207 176.117 -0.163 0.000 1.069 135 I CA -0.750 60.399 61.300 -0.252 0.000 1.045 135 I CB 2.118 39.905 38.000 -0.356 0.000 1.236 135 I HN 0.580 nan 8.210 nan 0.000 0.429 136 N N 0.921 119.555 118.700 -0.110 0.000 2.813 136 N HA 0.385 5.130 4.740 0.007 0.000 0.320 136 N C 0.665 176.129 175.510 -0.077 0.000 1.315 136 N CA -0.072 52.940 53.050 -0.063 0.000 0.871 136 N CB 0.143 38.621 38.487 -0.016 0.000 1.241 136 N HN 0.733 nan 8.380 nan 0.000 0.602 137 T N -4.047 110.468 114.554 -0.064 0.000 3.055 137 T HA 0.063 4.417 4.350 0.007 0.000 0.265 137 T C 0.886 175.568 174.700 -0.031 0.000 1.111 137 T CA 0.905 62.968 62.100 -0.062 0.000 1.118 137 T CB -0.290 68.536 68.868 -0.070 0.000 0.909 137 T HN 0.503 nan 8.240 nan 0.000 0.501 138 E N 0.902 121.093 120.200 -0.015 0.000 2.502 138 E HA 0.358 4.712 4.350 0.007 0.000 0.194 138 E C 1.452 178.062 176.600 0.017 0.000 1.062 138 E CA 0.558 56.958 56.400 -0.001 0.000 0.867 138 E CB -0.362 29.340 29.700 0.002 0.000 0.888 138 E HN 0.672 nan 8.360 nan 0.000 0.510 139 G N -0.610 108.213 108.800 0.038 0.000 2.144 139 G HA2 -0.236 3.728 3.960 0.007 0.000 0.218 139 G HA3 -0.236 3.728 3.960 0.007 0.000 0.218 139 G C 0.307 175.322 174.900 0.192 0.000 0.988 139 G CA -0.029 45.133 45.100 0.103 0.000 0.659 139 G HN 0.472 nan 8.290 nan 0.000 0.522 140 A N -0.449 122.432 122.820 0.103 0.000 2.279 140 A HA 0.888 5.213 4.320 0.007 0.000 0.303 140 A C -0.046 177.524 177.584 -0.023 0.000 1.108 140 A CA 0.025 52.102 52.037 0.065 0.000 0.830 140 A CB 1.134 20.141 19.000 0.010 0.000 1.106 140 A HN 1.489 nan 8.150 nan 0.000 0.493 141 I N 0.122 120.641 120.570 -0.085 0.000 2.656 141 I HA 0.495 4.669 4.170 0.007 0.000 0.292 141 I C -1.061 174.975 176.117 -0.135 0.000 1.144 141 I CA -0.476 60.670 61.300 -0.257 0.000 1.038 141 I CB 1.755 39.418 38.000 -0.562 0.000 1.244 141 I HN 0.658 nan 8.210 nan 0.000 0.420 142 K N 7.015 127.338 120.400 -0.128 0.000 2.426 142 K HA 0.535 4.860 4.320 0.007 0.000 0.251 142 K C -1.520 175.059 176.600 -0.035 0.000 0.941 142 K CA -0.878 55.376 56.287 -0.055 0.000 0.808 142 K CB 2.620 35.094 32.500 -0.045 0.000 1.265 142 K HN 0.479 nan 8.250 nan 0.000 0.432 143 L N 2.184 123.434 121.223 0.044 0.000 2.313 143 L HA 0.306 4.651 4.340 0.007 0.000 0.282 143 L C 0.190 177.144 176.870 0.141 0.000 1.092 143 L CA -0.204 54.706 54.840 0.116 0.000 0.831 143 L CB 1.077 43.358 42.059 0.370 0.000 1.159 143 L HN 0.652 nan 8.230 nan 0.000 0.442 144 A N 2.119 124.969 122.820 0.050 0.000 2.312 144 A HA 0.550 4.874 4.320 0.007 0.000 0.328 144 A C 0.167 177.775 177.584 0.039 0.000 1.158 144 A CA -0.399 51.605 52.037 -0.055 0.000 0.821 144 A CB 0.573 19.477 19.000 -0.160 0.000 1.170 144 A HN 0.860 nan 8.150 nan 0.000 0.490 145 D N -0.996 119.336 120.400 -0.112 0.000 3.068 145 D HA -0.155 4.489 4.640 0.007 0.000 0.218 145 D C -0.456 175.764 176.300 -0.133 0.000 1.145 145 D CA 1.003 54.982 54.000 -0.034 0.000 0.896 145 D CB -1.711 39.119 40.800 0.050 0.000 1.105 145 D HN 0.448 nan 8.370 nan 0.000 0.423 146 F N 0.763 120.660 119.950 -0.088 0.000 2.572 146 F HA 0.356 4.887 4.527 0.007 0.000 0.370 146 F C 1.986 177.715 175.800 -0.118 0.000 1.103 146 F CA 2.228 60.144 58.000 -0.141 0.000 1.286 146 F CB 0.779 39.830 39.000 0.086 0.000 1.105 146 F HN 0.195 nan 8.300 nan 0.000 0.583 147 G N 3.907 112.719 108.800 0.020 0.000 2.320 147 G HA2 -0.331 3.633 3.960 0.007 0.000 0.242 147 G HA3 -0.331 3.633 3.960 0.007 0.000 0.242 147 G C 1.208 176.073 174.900 -0.058 0.000 1.033 147 G CA 0.409 45.548 45.100 0.065 0.000 0.620 147 G HN 0.626 nan 8.290 nan 0.000 0.517 148 L N 0.575 121.752 121.223 -0.075 0.000 2.079 148 L HA 0.004 4.348 4.340 0.007 0.000 0.210 148 L C 3.378 180.188 176.870 -0.100 0.000 1.081 148 L CA 1.956 56.721 54.840 -0.125 0.000 0.752 148 L CB -0.890 41.160 42.059 -0.016 0.000 0.896 148 L HN 0.487 nan 8.230 nan 0.000 0.433 149 A N 1.005 123.860 122.820 0.058 0.000 1.883 149 A HA -0.256 4.068 4.320 0.007 0.000 0.217 149 A C 2.452 180.083 177.584 0.077 0.000 1.186 149 A CA 2.041 54.181 52.037 0.171 0.000 0.624 149 A CB -0.606 18.495 19.000 0.167 0.000 0.822 149 A HN 0.499 nan 8.150 nan 0.000 0.444 150 R N -0.424 120.087 120.500 0.018 0.000 2.115 150 R HA 0.108 4.452 4.340 0.007 0.000 0.226 150 R C 1.998 178.241 176.300 -0.095 0.000 1.100 150 R CA 1.397 57.496 56.100 -0.001 0.000 0.980 150 R CB -0.416 29.890 30.300 0.009 0.000 0.875 150 R HN 0.331 nan 8.270 nan 0.000 0.445 151 A N -0.328 122.354 122.820 -0.230 0.000 2.067 151 A HA 0.071 4.395 4.320 0.007 0.000 0.217 151 A C 1.022 178.269 177.584 -0.560 0.000 1.156 151 A CA 0.626 52.392 52.037 -0.451 0.000 0.683 151 A CB -0.061 18.568 19.000 -0.618 0.000 0.808 151 A HN 0.435 nan 8.150 nan 0.000 0.455 152 F N -1.724 118.148 119.950 -0.131 0.000 2.834 152 F HA 0.457 4.989 4.527 0.008 0.000 0.332 152 F C 1.063 176.849 175.800 -0.022 0.000 1.056 152 F CA 0.152 58.079 58.000 -0.121 0.000 1.178 152 F CB 0.442 39.286 39.000 -0.259 0.000 1.037 152 F HN 0.356 nan 8.300 nan 0.000 0.580 153 G N 0.608 109.532 108.800 0.206 0.000 2.617 153 G HA2 0.133 4.097 3.960 0.007 0.000 0.686 153 G HA3 0.133 4.097 3.960 0.007 0.000 0.686 153 G C -1.373 173.699 174.900 0.287 0.000 1.214 153 G CA -0.853 44.367 45.100 0.200 0.000 0.796 153 G HN 0.112 nan 8.290 nan 0.000 0.654 154 V N 2.358 122.399 119.914 0.211 0.000 2.250 154 V HA 0.418 4.542 4.120 0.007 0.000 0.268 154 V C -1.336 174.819 176.094 0.101 0.000 1.043 154 V CA -1.269 61.140 62.300 0.182 0.000 0.814 154 V CB 0.464 32.366 31.823 0.131 0.000 1.072 154 V HN 0.720 nan 8.190 nan 0.000 0.451 155 P HA 0.152 nan 4.420 nan 0.000 0.269 155 P C 1.260 178.571 177.300 0.018 0.000 1.217 155 P CA -0.130 63.002 63.100 0.053 0.000 0.783 155 P CB 0.982 32.715 31.700 0.055 0.000 0.898 156 V N 0.350 120.274 119.914 0.016 0.000 2.223 156 V HA -0.147 3.977 4.120 0.007 0.000 0.244 156 V C 1.179 177.265 176.094 -0.013 0.000 1.045 156 V CA 1.599 63.899 62.300 0.001 0.000 1.000 156 V CB -0.616 31.209 31.823 0.003 0.000 0.635 156 V HN 0.450 nan 8.190 nan 0.000 0.445 157 R N 1.551 122.050 120.500 -0.002 0.000 2.202 157 R HA 0.304 4.648 4.340 0.007 0.000 0.334 157 R C 0.143 176.435 176.300 -0.014 0.000 1.036 157 R CA -0.206 55.891 56.100 -0.005 0.000 0.878 157 R CB 0.370 30.684 30.300 0.023 0.000 1.067 157 R HN 0.617 nan 8.270 nan 0.000 0.457 158 T N 1.664 116.189 114.554 -0.049 0.000 2.937 158 T HA -0.116 4.239 4.350 0.007 0.000 0.316 158 T C 1.456 176.127 174.700 -0.049 0.000 1.079 158 T CA 0.097 62.160 62.100 -0.062 0.000 1.131 158 T CB 0.253 69.063 68.868 -0.097 0.000 1.000 158 T HN 0.647 nan 8.240 nan 0.000 0.549 159 Y N 3.463 123.692 120.300 -0.118 0.000 2.064 159 Y HA -0.315 4.240 4.550 0.009 0.000 0.262 159 Y C 2.133 177.897 175.900 -0.226 0.000 1.243 159 Y CA 2.683 60.709 58.100 -0.123 0.000 1.096 159 Y CB -1.441 36.953 38.460 -0.109 0.000 0.915 159 Y HN 0.821 nan 8.280 nan 0.000 0.505 160 T N -2.250 111.720 114.554 -0.973 0.000 3.473 160 T HA 0.146 4.500 4.350 0.007 0.000 0.247 160 T C 0.176 174.362 174.700 -0.857 0.000 1.010 160 T CA 0.540 61.966 62.100 -1.122 0.000 0.940 160 T CB -0.666 67.801 68.868 -0.669 0.000 1.068 160 T HN 0.790 nan 8.240 nan 0.000 0.604 161 H N -1.294 117.631 119.070 -0.241 0.000 4.668 161 H HA -0.166 4.393 4.556 0.004 0.000 0.095 161 H C 0.423 175.681 175.328 -0.118 0.000 0.599 161 H CA 1.297 57.258 56.048 -0.146 0.000 1.148 161 H CB -1.561 28.127 29.762 -0.124 0.000 0.502 161 H HN 0.673 nan 8.280 nan 0.000 0.702 162 E N 2.382 122.529 120.200 -0.088 0.000 2.604 162 E HA 0.164 4.519 4.350 0.007 0.000 0.267 162 E C -0.173 176.382 176.600 -0.074 0.000 0.970 162 E CA 0.704 57.055 56.400 -0.082 0.000 0.956 162 E CB 0.565 30.200 29.700 -0.109 0.000 0.939 162 E HN 0.167 nan 8.360 nan 0.000 0.465 163 V N 4.991 124.858 119.914 -0.079 0.000 2.370 163 V HA 0.130 4.255 4.120 0.007 0.000 0.279 163 V C 0.290 176.312 176.094 -0.119 0.000 1.029 163 V CA -0.825 61.426 62.300 -0.081 0.000 0.870 163 V CB 1.272 33.053 31.823 -0.071 0.000 0.984 163 V HN 0.443 nan 8.190 nan 0.000 0.451 164 V N 3.924 123.774 119.914 -0.107 0.000 2.901 164 V HA 0.008 4.132 4.120 0.007 0.000 0.307 164 V C 1.081 177.085 176.094 -0.149 0.000 1.084 164 V CA 0.339 62.565 62.300 -0.123 0.000 1.184 164 V CB 0.710 32.476 31.823 -0.095 0.000 0.941 164 V HN 0.996 nan 8.190 nan 0.000 0.493 165 T N 5.660 120.100 114.554 -0.191 0.000 2.930 165 T HA 0.229 4.584 4.350 0.007 0.000 0.306 165 T C 1.070 175.715 174.700 -0.092 0.000 1.045 165 T CA -0.050 61.884 62.100 -0.277 0.000 1.134 165 T CB 0.411 69.109 68.868 -0.284 0.000 0.961 165 T HN 0.485 nan 8.240 nan 0.000 0.545 166 L N 1.229 122.415 121.223 -0.063 0.000 2.638 166 L HA 0.143 4.487 4.340 0.007 0.000 0.232 166 L C 1.666 178.633 176.870 0.162 0.000 1.099 166 L CA -0.031 54.845 54.840 0.060 0.000 0.883 166 L CB -0.008 42.087 42.059 0.061 0.000 1.136 166 L HN 0.709 nan 8.230 nan 0.000 0.492 167 W N 0.120 121.327 121.300 -0.154 0.000 2.387 167 W HA -0.172 4.492 4.660 0.007 0.000 0.272 167 W C 1.546 177.779 176.519 -0.477 0.000 1.224 167 W CA 0.575 57.696 57.345 -0.373 0.000 1.210 167 W CB -0.911 28.131 29.460 -0.697 0.000 1.125 167 W HN 0.219 nan 8.180 nan 0.000 0.572 168 Y N -0.961 119.567 120.300 0.379 0.000 2.555 168 Y HA 0.275 4.829 4.550 0.006 0.000 0.259 168 Y C 1.131 177.233 175.900 0.337 0.000 1.179 168 Y CA -0.731 57.572 58.100 0.339 0.000 1.230 168 Y CB -0.463 38.118 38.460 0.202 0.000 1.146 168 Y HN -0.324 nan 8.280 nan 0.000 0.526 169 R N 1.771 122.438 120.500 0.278 0.000 2.298 169 R HA 0.583 4.927 4.340 0.007 0.000 0.310 169 R C 0.230 176.463 176.300 -0.111 0.000 1.068 169 R CA -0.296 55.869 56.100 0.110 0.000 0.957 169 R CB 0.468 30.785 30.300 0.028 0.000 1.003 169 R HN 0.237 nan 8.270 nan 0.000 0.454 170 A N 6.322 128.966 122.820 -0.294 0.000 2.520 170 A HA 0.147 4.471 4.320 0.007 0.000 0.235 170 A C -1.550 175.658 177.584 -0.627 0.000 1.065 170 A CA -1.104 50.398 52.037 -0.893 0.000 0.764 170 A CB 0.042 18.800 19.000 -0.402 0.000 1.002 170 A HN 0.751 nan 8.150 nan 0.000 0.502 171 P HA -0.190 nan 4.420 nan 0.000 0.217 171 P C 1.080 178.452 177.300 0.120 0.000 1.150 171 P CA 1.552 64.536 63.100 -0.193 0.000 0.832 171 P CB 0.016 31.727 31.700 0.017 0.000 0.787 172 E N 0.726 121.051 120.200 0.207 0.000 2.110 172 E HA -0.147 4.207 4.350 0.007 0.000 0.193 172 E C 2.147 178.844 176.600 0.161 0.000 0.988 172 E CA 1.032 57.646 56.400 0.358 0.000 0.804 172 E CB -1.309 28.644 29.700 0.422 0.000 0.745 172 E HN 0.305 nan 8.360 nan 0.000 0.458 173 I N 0.999 121.571 120.570 0.004 0.000 2.315 173 I HA -0.222 3.952 4.170 0.007 0.000 0.248 173 I C 2.629 178.742 176.117 -0.007 0.000 1.117 173 I CA 0.846 62.115 61.300 -0.051 0.000 1.404 173 I CB -0.237 37.612 38.000 -0.252 0.000 1.071 173 I HN 0.018 nan 8.210 nan 0.000 0.419 174 L N 0.096 121.306 121.223 -0.023 0.000 2.201 174 L HA -0.140 4.204 4.340 0.007 0.000 0.212 174 L C 2.070 178.964 176.870 0.039 0.000 1.105 174 L CA 0.965 55.795 54.840 -0.017 0.000 0.775 174 L CB -0.209 41.809 42.059 -0.068 0.000 0.913 174 L HN 0.290 nan 8.230 nan 0.000 0.440 175 L N -0.649 120.632 121.223 0.097 0.000 2.592 175 L HA 0.191 4.535 4.340 0.007 0.000 0.227 175 L C 1.282 178.213 176.870 0.101 0.000 1.127 175 L CA 0.424 55.348 54.840 0.140 0.000 0.884 175 L CB -0.130 42.030 42.059 0.168 0.000 1.065 175 L HN 0.437 nan 8.230 nan 0.000 0.457 176 G N -0.230 108.618 108.800 0.081 0.000 2.132 176 G HA2 -0.306 3.658 3.960 0.007 0.000 0.234 176 G HA3 -0.306 3.658 3.960 0.007 0.000 0.234 176 G C 0.333 175.272 174.900 0.065 0.000 0.989 176 G CA 0.041 45.178 45.100 0.061 0.000 0.676 176 G HN 0.352 nan 8.290 nan 0.000 0.522 177 C N 0.261 119.628 119.300 0.112 0.000 2.590 177 C HA 0.511 4.975 4.460 0.007 0.000 0.411 177 C C 1.977 177.023 174.990 0.093 0.000 1.420 177 C CA 0.629 59.724 59.018 0.128 0.000 1.643 177 C CB 0.440 28.315 27.740 0.224 0.000 2.528 177 C HN 0.473 nan 8.230 nan 0.000 0.606 178 K N 3.252 123.585 120.400 -0.112 0.000 2.211 178 K HA 0.144 4.468 4.320 0.007 0.000 0.201 178 K C 0.173 176.427 176.600 -0.578 0.000 1.052 178 K CA 1.324 57.370 56.287 -0.401 0.000 0.973 178 K CB -0.075 31.969 32.500 -0.761 0.000 0.766 178 K HN 0.833 nan 8.250 nan 0.000 0.466 179 Y N 0.836 121.088 120.300 -0.079 0.000 2.764 179 Y HA 0.190 4.744 4.550 0.007 0.000 0.350 179 Y C -0.612 175.158 175.900 -0.217 0.000 0.982 179 Y CA -1.927 56.056 58.100 -0.195 0.000 1.431 179 Y CB -1.017 37.394 38.460 -0.082 0.000 1.326 179 Y HN -0.060 nan 8.280 nan 0.000 0.550 180 Y N -0.767 119.614 120.300 0.134 0.000 2.426 180 Y HA 0.484 5.039 4.550 0.007 0.000 0.344 180 Y C 0.710 176.671 175.900 0.101 0.000 1.256 180 Y CA -1.266 56.906 58.100 0.119 0.000 1.451 180 Y CB 0.308 38.823 38.460 0.092 0.000 1.342 180 Y HN 0.183 nan 8.280 nan 0.000 0.600 181 S N -0.245 115.606 115.700 0.252 0.000 2.667 181 S HA 0.294 4.768 4.470 0.007 0.000 0.292 181 S C 1.119 175.788 174.600 0.114 0.000 1.108 181 S CA -0.164 58.112 58.200 0.126 0.000 0.992 181 S CB 0.546 63.797 63.200 0.085 0.000 1.269 181 S HN 0.983 nan 8.310 nan 0.000 0.528 182 T N -1.974 112.542 114.554 -0.063 0.000 3.007 182 T HA 0.077 4.431 4.350 0.007 0.000 0.270 182 T C 1.887 176.498 174.700 -0.148 0.000 1.107 182 T CA 0.959 62.856 62.100 -0.338 0.000 1.118 182 T CB -1.003 67.326 68.868 -0.898 0.000 0.889 182 T HN 0.891 nan 8.240 nan 0.000 0.506 183 A N 1.933 124.761 122.820 0.013 0.000 2.024 183 A HA 0.040 4.364 4.320 0.007 0.000 0.220 183 A C 2.661 180.349 177.584 0.174 0.000 1.164 183 A CA 1.700 53.802 52.037 0.108 0.000 0.643 183 A CB -1.130 17.939 19.000 0.115 0.000 0.806 183 A HN 0.858 nan 8.150 nan 0.000 0.451 184 V N -2.105 117.907 119.914 0.164 0.000 2.490 184 V HA -0.197 3.928 4.120 0.007 0.000 0.250 184 V C 1.620 177.845 176.094 0.218 0.000 1.061 184 V CA 2.440 64.833 62.300 0.156 0.000 1.064 184 V CB -0.756 31.074 31.823 0.012 0.000 0.670 184 V HN 0.388 nan 8.190 nan 0.000 0.461 185 D N 0.471 121.005 120.400 0.223 0.000 2.194 185 D HA 0.032 4.676 4.640 0.007 0.000 0.204 185 D C 2.155 178.597 176.300 0.236 0.000 0.964 185 D CA 1.128 55.267 54.000 0.232 0.000 0.846 185 D CB -0.041 40.965 40.800 0.344 0.000 0.962 185 D HN 0.426 nan 8.370 nan 0.000 0.490 186 I N 0.288 121.015 120.570 0.261 0.000 2.439 186 I HA -0.179 3.995 4.170 0.007 0.000 0.251 186 I C 2.289 178.522 176.117 0.194 0.000 1.139 186 I CA 0.563 61.989 61.300 0.209 0.000 1.438 186 I CB -0.723 37.393 38.000 0.193 0.000 1.085 186 I HN 0.263 nan 8.210 nan 0.000 0.427 187 W N 2.306 123.664 121.300 0.098 0.000 2.354 187 W HA -0.209 4.455 4.660 0.006 0.000 0.315 187 W C 2.515 179.118 176.519 0.139 0.000 1.206 187 W CA 1.776 59.182 57.345 0.101 0.000 1.290 187 W CB -0.393 29.119 29.460 0.086 0.000 1.152 187 W HN 0.063 nan 8.180 nan 0.000 0.489 188 S N 1.498 117.439 115.700 0.401 0.000 2.359 188 S HA -0.258 4.216 4.470 0.007 0.000 0.224 188 S C 1.757 176.455 174.600 0.164 0.000 1.035 188 S CA 1.753 60.149 58.200 0.326 0.000 1.018 188 S CB -1.000 62.346 63.200 0.243 0.000 0.876 188 S HN 0.284 nan 8.310 nan 0.000 0.448 189 L N 2.033 123.317 121.223 0.102 0.000 2.141 189 L HA 0.065 4.410 4.340 0.007 0.000 0.209 189 L C 2.194 179.125 176.870 0.101 0.000 1.094 189 L CA 1.647 56.530 54.840 0.072 0.000 0.763 189 L CB -1.153 40.941 42.059 0.059 0.000 0.908 189 L HN 0.303 nan 8.230 nan 0.000 0.437 190 G N -1.182 107.643 108.800 0.042 0.000 2.418 190 G HA2 -0.280 3.685 3.960 0.007 0.000 0.217 190 G HA3 -0.280 3.685 3.960 0.007 0.000 0.217 190 G C 1.559 176.421 174.900 -0.064 0.000 1.158 190 G CA 1.017 46.119 45.100 0.004 0.000 0.771 190 G HN 0.525 nan 8.290 nan 0.000 0.545 191 C N 0.257 119.489 119.300 -0.113 0.000 2.440 191 C HA 0.109 4.573 4.460 0.007 0.000 0.278 191 C C 2.816 177.867 174.990 0.102 0.000 1.295 191 C CA 0.272 59.245 59.018 -0.075 0.000 1.738 191 C CB -0.916 26.893 27.740 0.115 0.000 1.987 191 C HN 0.461 nan 8.230 nan 0.000 0.492 192 I N 0.128 120.809 120.570 0.185 0.000 2.286 192 I HA -0.158 4.016 4.170 0.007 0.000 0.245 192 I C 2.450 178.674 176.117 0.178 0.000 1.104 192 I CA 1.350 62.752 61.300 0.168 0.000 1.397 192 I CB -0.545 37.488 38.000 0.054 0.000 1.072 192 I HN 0.263 nan 8.210 nan 0.000 0.417 193 F N 2.474 122.430 119.950 0.010 0.000 2.046 193 F HA -0.284 4.247 4.527 0.007 0.000 0.297 193 F C 2.503 178.284 175.800 -0.030 0.000 1.123 193 F CA 1.413 59.422 58.000 0.015 0.000 1.199 193 F CB -1.031 37.972 39.000 0.005 0.000 0.972 193 F HN 0.037 nan 8.300 nan 0.000 0.474 194 A N 0.126 122.783 122.820 -0.271 0.000 1.884 194 A HA -0.338 3.986 4.320 0.007 0.000 0.219 194 A C 2.324 179.770 177.584 -0.230 0.000 1.197 194 A CA 2.236 54.027 52.037 -0.410 0.000 0.637 194 A CB -1.356 17.397 19.000 -0.413 0.000 0.827 194 A HN 0.648 nan 8.150 nan 0.000 0.450 195 E N -0.937 119.196 120.200 -0.111 0.000 2.110 195 E HA -0.173 4.181 4.350 0.007 0.000 0.193 195 E C 2.081 178.680 176.600 -0.001 0.000 0.988 195 E CA 1.203 57.574 56.400 -0.048 0.000 0.804 195 E CB -0.190 29.542 29.700 0.054 0.000 0.745 195 E HN 0.667 nan 8.360 nan 0.000 0.458 196 M N 0.036 119.675 119.600 0.064 0.000 2.159 196 M HA -0.155 4.329 4.480 0.007 0.000 0.263 196 M C 2.260 178.591 176.300 0.051 0.000 1.063 196 M CA 0.988 56.349 55.300 0.103 0.000 1.110 196 M CB 0.014 32.745 32.600 0.219 0.000 1.374 196 M HN 0.117 nan 8.290 nan 0.000 0.411 197 V N 0.005 119.918 119.914 -0.001 0.000 2.323 197 V HA -0.206 3.918 4.120 0.007 0.000 0.244 197 V C 2.520 178.568 176.094 -0.077 0.000 1.041 197 V CA 2.321 64.592 62.300 -0.048 0.000 1.025 197 V CB -1.006 30.718 31.823 -0.165 0.000 0.656 197 V HN 0.616 nan 8.190 nan 0.000 0.451 198 T N -3.193 111.295 114.554 -0.111 0.000 3.051 198 T HA 0.066 4.420 4.350 0.007 0.000 0.255 198 T C 1.050 175.697 174.700 -0.090 0.000 1.085 198 T CA 0.326 62.356 62.100 -0.116 0.000 1.109 198 T CB -0.010 68.760 68.868 -0.163 0.000 0.921 198 T HN 0.476 nan 8.240 nan 0.000 0.488 199 R N 0.363 120.823 120.500 -0.067 0.000 3.762 199 R HA -0.124 4.220 4.340 0.007 0.000 0.328 199 R C -0.211 176.054 176.300 -0.059 0.000 1.164 199 R CA 0.897 56.967 56.100 -0.049 0.000 0.861 199 R CB -2.242 28.030 30.300 -0.047 0.000 1.408 199 R HN 0.810 nan 8.270 nan 0.000 0.502 200 R N -1.197 119.251 120.500 -0.087 0.000 2.579 200 R HA 0.657 5.001 4.340 0.007 0.000 0.260 200 R C -0.882 175.318 176.300 -0.167 0.000 1.103 200 R CA -0.181 55.851 56.100 -0.114 0.000 0.942 200 R CB 1.187 31.410 30.300 -0.129 0.000 1.251 200 R HN 0.115 nan 8.270 nan 0.000 0.450 201 A N 2.853 125.555 122.820 -0.196 0.000 2.561 201 A HA 0.091 4.415 4.320 0.007 0.000 0.234 201 A C 0.774 178.117 177.584 -0.402 0.000 1.055 201 A CA -0.220 51.641 52.037 -0.293 0.000 0.756 201 A CB 0.200 18.863 19.000 -0.562 0.000 0.986 201 A HN 0.791 nan 8.150 nan 0.000 0.505 202 L N 1.857 122.808 121.223 -0.454 0.000 2.023 202 L HA 0.212 4.556 4.340 0.007 0.000 0.205 202 L C 0.128 176.601 176.870 -0.662 0.000 1.073 202 L CA 1.808 56.230 54.840 -0.696 0.000 0.745 202 L CB -0.259 41.184 42.059 -1.026 0.000 0.900 202 L HN 0.594 nan 8.230 nan 0.000 0.435 203 F N 1.050 120.785 119.950 -0.359 0.000 2.564 203 F HA 0.414 4.945 4.527 0.007 0.000 0.361 203 F C -2.091 173.361 175.800 -0.579 0.000 1.161 203 F CA -3.006 54.786 58.000 -0.346 0.000 1.198 203 F CB 0.200 39.104 39.000 -0.160 0.000 1.424 203 F HN 0.005 nan 8.300 nan 0.000 0.517 204 P HA 0.116 nan 4.420 nan 0.000 0.232 204 P C 0.736 177.769 177.300 -0.445 0.000 1.738 204 P CA 0.263 62.571 63.100 -1.320 0.000 0.948 204 P CB 0.081 31.115 31.700 -1.109 0.000 1.943 205 G N 1.747 110.508 108.800 -0.065 0.000 2.569 205 G HA2 0.163 4.127 3.960 0.007 0.000 0.249 205 G HA3 0.163 4.127 3.960 0.007 0.000 0.249 205 G C 0.402 175.431 174.900 0.216 0.000 1.216 205 G CA -0.398 44.740 45.100 0.064 0.000 0.845 205 G HN 0.281 nan 8.290 nan 0.000 0.568 206 D N -1.993 118.470 120.400 0.106 0.000 2.462 206 D HA 0.182 4.826 4.640 0.007 0.000 0.221 206 D C 0.601 176.925 176.300 0.042 0.000 1.173 206 D CA 0.154 54.222 54.000 0.113 0.000 0.831 206 D CB 0.103 40.958 40.800 0.092 0.000 1.001 206 D HN 0.475 nan 8.370 nan 0.000 0.499 207 S N -1.680 114.025 115.700 0.009 0.000 2.615 207 S HA 0.253 4.728 4.470 0.007 0.000 0.268 207 S C 0.412 174.968 174.600 -0.073 0.000 1.146 207 S CA -0.855 57.325 58.200 -0.033 0.000 0.818 207 S CB 1.345 64.515 63.200 -0.051 0.000 1.111 207 S HN -0.124 nan 8.310 nan 0.000 0.465 208 E N -0.248 119.897 120.200 -0.092 0.000 2.150 208 E HA -0.072 4.282 4.350 0.007 0.000 0.193 208 E C 1.459 177.921 176.600 -0.230 0.000 0.985 208 E CA 1.168 57.493 56.400 -0.125 0.000 0.814 208 E CB -0.202 29.440 29.700 -0.095 0.000 0.752 208 E HN 0.529 nan 8.360 nan 0.000 0.466 209 I N 1.498 121.898 120.570 -0.283 0.000 2.406 209 I HA -0.169 4.005 4.170 0.007 0.000 0.249 209 I C 1.875 177.654 176.117 -0.563 0.000 1.122 209 I CA 1.273 62.249 61.300 -0.541 0.000 1.431 209 I CB -0.025 37.642 38.000 -0.554 0.000 1.087 209 I HN -0.071 nan 8.210 nan 0.000 0.424 210 D N -0.584 119.641 120.400 -0.292 0.000 2.144 210 D HA -0.279 4.365 4.640 0.007 0.000 0.199 210 D C 2.129 178.321 176.300 -0.179 0.000 0.984 210 D CA 1.189 55.088 54.000 -0.168 0.000 0.834 210 D CB 0.002 40.755 40.800 -0.078 0.000 0.955 210 D HN 0.306 nan 8.370 nan 0.000 0.465 211 Q N -0.357 119.332 119.800 -0.184 0.000 2.020 211 Q HA -0.097 4.247 4.340 0.007 0.000 0.202 211 Q C 1.953 177.771 176.000 -0.302 0.000 0.982 211 Q CA 1.059 56.762 55.803 -0.166 0.000 0.838 211 Q CB -0.656 28.021 28.738 -0.101 0.000 0.899 211 Q HN 0.296 nan 8.270 nan 0.000 0.423 212 L N -0.353 120.619 121.223 -0.419 0.000 2.013 212 L HA -0.155 4.189 4.340 0.007 0.000 0.212 212 L C 2.104 178.471 176.870 -0.838 0.000 1.073 212 L CA 1.774 56.199 54.840 -0.692 0.000 0.753 212 L CB -1.112 40.447 42.059 -0.832 0.000 0.890 212 L HN 0.303 nan 8.230 nan 0.000 0.432 213 F N -0.372 119.153 119.950 -0.708 0.000 2.367 213 F HA -0.028 4.503 4.527 0.007 0.000 0.298 213 F C 2.585 178.060 175.800 -0.542 0.000 1.094 213 F CA 0.566 58.230 58.000 -0.560 0.000 1.409 213 F CB -0.796 38.076 39.000 -0.213 0.000 1.064 213 F HN 0.136 nan 8.300 nan 0.000 0.528 214 R N 0.065 120.412 120.500 -0.255 0.000 2.092 214 R HA -0.094 4.251 4.340 0.007 0.000 0.231 214 R C 2.204 178.289 176.300 -0.359 0.000 1.119 214 R CA 1.198 57.147 56.100 -0.251 0.000 0.970 214 R CB -0.347 29.868 30.300 -0.143 0.000 0.864 214 R HN 0.257 nan 8.270 nan 0.000 0.440 215 I N 0.009 120.232 120.570 -0.578 0.000 2.252 215 I HA -0.240 3.934 4.170 0.007 0.000 0.245 215 I C 1.630 177.751 176.117 0.006 0.000 1.102 215 I CA 1.051 61.942 61.300 -0.682 0.000 1.385 215 I CB -0.257 37.468 38.000 -0.460 0.000 1.064 215 I HN 0.031 nan 8.210 nan 0.000 0.414 216 F N 1.332 121.234 119.950 -0.080 0.000 2.134 216 F HA -0.109 4.423 4.527 0.008 0.000 0.299 216 F C 2.624 178.381 175.800 -0.072 0.000 1.097 216 F CA 1.068 59.111 58.000 0.072 0.000 1.264 216 F CB -1.250 37.881 39.000 0.217 0.000 1.001 216 F HN -0.021 nan 8.300 nan 0.000 0.479 217 R N -0.616 119.715 120.500 -0.282 0.000 2.189 217 R HA -0.076 4.269 4.340 0.007 0.000 0.223 217 R C 1.906 178.133 176.300 -0.122 0.000 1.092 217 R CA 1.634 57.459 56.100 -0.458 0.000 0.989 217 R CB -0.520 29.346 30.300 -0.723 0.000 0.876 217 R HN 0.251 nan 8.270 nan 0.000 0.457 218 T N 0.391 114.948 114.554 0.006 0.000 2.953 218 T HA 0.108 4.462 4.350 0.007 0.000 0.247 218 T C 1.602 176.385 174.700 0.138 0.000 1.029 218 T CA 0.608 62.752 62.100 0.074 0.000 1.144 218 T CB 0.206 69.198 68.868 0.206 0.000 0.870 218 T HN 0.100 nan 8.240 nan 0.000 0.446 219 L N 0.459 121.816 121.223 0.224 0.000 2.616 219 L HA 0.408 4.752 4.340 0.007 0.000 0.229 219 L C 1.085 178.198 176.870 0.404 0.000 1.110 219 L CA -0.264 54.754 54.840 0.296 0.000 0.884 219 L CB -0.237 41.948 42.059 0.211 0.000 1.115 219 L HN 0.436 nan 8.230 nan 0.000 0.481 220 G N 0.430 109.449 108.800 0.365 0.000 2.719 220 G HA2 -0.191 3.774 3.960 0.007 0.000 0.686 220 G HA3 -0.191 3.774 3.960 0.007 0.000 0.686 220 G C -0.238 174.822 174.900 0.267 0.000 1.201 220 G CA -0.806 44.486 45.100 0.321 0.000 0.768 220 G HN -0.048 nan 8.290 nan 0.000 0.629 221 T N 4.630 119.254 114.554 0.118 0.000 2.902 221 T HA 0.443 4.797 4.350 0.007 0.000 0.301 221 T C -1.214 173.287 174.700 -0.331 0.000 1.012 221 T CA 0.417 62.316 62.100 -0.336 0.000 1.151 221 T CB 1.059 69.784 68.868 -0.239 0.000 0.946 221 T HN 0.669 nan 8.240 nan 0.000 0.542 222 P HA 0.344 nan 4.420 nan 0.000 0.278 222 P C -1.010 176.169 177.300 -0.201 0.000 1.238 222 P CA -0.432 62.380 63.100 -0.481 0.000 0.794 222 P CB 0.968 32.177 31.700 -0.820 0.000 0.955 223 D N -0.152 120.191 120.400 -0.095 0.000 2.744 223 D HA 0.153 4.797 4.640 0.007 0.000 0.304 223 D C 0.762 177.022 176.300 -0.067 0.000 1.179 223 D CA -0.555 53.395 54.000 -0.084 0.000 1.024 223 D CB 0.084 40.859 40.800 -0.041 0.000 1.453 223 D HN 0.095 nan 8.370 nan 0.000 0.529 224 E N -0.501 119.646 120.200 -0.089 0.000 2.333 224 E HA -0.036 4.318 4.350 0.007 0.000 0.198 224 E C 1.903 178.505 176.600 0.003 0.000 1.007 224 E CA 0.492 56.853 56.400 -0.064 0.000 0.845 224 E CB -0.079 29.571 29.700 -0.084 0.000 0.766 224 E HN 0.353 nan 8.360 nan 0.000 0.507 225 V N 0.552 120.475 119.914 0.015 0.000 2.239 225 V HA -0.161 3.963 4.120 0.007 0.000 0.242 225 V C 2.393 178.529 176.094 0.071 0.000 1.038 225 V CA 1.571 63.892 62.300 0.035 0.000 1.002 225 V CB -0.602 31.240 31.823 0.031 0.000 0.641 225 V HN 0.138 nan 8.190 nan 0.000 0.449 226 V N -1.564 118.410 119.914 0.100 0.000 2.809 226 V HA -0.063 4.062 4.120 0.007 0.000 0.256 226 V C 0.365 176.598 176.094 0.233 0.000 1.080 226 V CA 1.065 63.454 62.300 0.149 0.000 1.102 226 V CB 0.184 32.128 31.823 0.201 0.000 0.705 226 V HN 0.719 nan 8.190 nan 0.000 0.475 227 W N 1.920 123.217 121.300 -0.006 0.000 2.409 227 W HA 0.485 5.149 4.660 0.007 0.000 0.285 227 W C -3.199 173.298 176.519 -0.037 0.000 1.030 227 W CA -3.231 54.113 57.345 -0.002 0.000 1.330 227 W CB 0.797 30.253 29.460 -0.007 0.000 1.236 227 W HN 0.092 nan 8.180 nan 0.000 0.341 228 P HA 0.279 nan 4.420 nan 0.000 0.266 228 P C 0.832 178.151 177.300 0.032 0.000 1.215 228 P CA 2.060 65.218 63.100 0.096 0.000 0.763 228 P CB 0.756 32.519 31.700 0.104 0.000 0.806 229 G N 2.020 110.740 108.800 -0.134 0.000 2.195 229 G HA2 -0.289 3.675 3.960 0.007 0.000 0.224 229 G HA3 -0.289 3.675 3.960 0.007 0.000 0.224 229 G C 0.987 175.627 174.900 -0.433 0.000 0.990 229 G CA 0.103 45.086 45.100 -0.194 0.000 0.639 229 G HN 0.468 nan 8.290 nan 0.000 0.514 230 V N 1.953 121.436 119.914 -0.717 0.000 2.287 230 V HA -0.128 3.996 4.120 0.007 0.000 0.248 230 V C 3.105 178.684 176.094 -0.858 0.000 1.053 230 V CA 4.008 65.684 62.300 -1.040 0.000 1.027 230 V CB -0.527 30.607 31.823 -1.149 0.000 0.646 230 V HN 1.144 nan 8.190 nan 0.000 0.447 231 T N -2.009 112.008 114.554 -0.895 0.000 3.155 231 T HA -0.076 4.279 4.350 0.007 0.000 0.264 231 T C 1.281 175.640 174.700 -0.567 0.000 1.160 231 T CA 1.238 62.630 62.100 -1.180 0.000 1.075 231 T CB -0.403 67.994 68.868 -0.786 0.000 0.921 231 T HN 0.716 nan 8.240 nan 0.000 0.533 232 S N -0.497 114.984 115.700 -0.365 0.000 2.664 232 S HA 0.441 4.916 4.470 0.007 0.000 0.245 232 S C 0.297 174.828 174.600 -0.116 0.000 1.019 232 S CA -0.892 57.201 58.200 -0.178 0.000 0.996 232 S CB -0.483 62.631 63.200 -0.144 0.000 0.878 232 S HN 0.439 nan 8.310 nan 0.000 0.493 233 M N 2.032 121.546 119.600 -0.143 0.000 2.243 233 M HA 0.258 4.742 4.480 0.007 0.000 0.341 233 M C -1.631 174.685 176.300 0.026 0.000 1.130 233 M CA -1.766 53.500 55.300 -0.057 0.000 1.162 233 M CB 0.719 33.263 32.600 -0.093 0.000 1.497 233 M HN 0.018 nan 8.290 nan 0.000 0.456 234 P HA -0.138 nan 4.420 nan 0.000 0.216 234 P C -0.012 177.319 177.300 0.051 0.000 1.150 234 P CA 1.330 64.450 63.100 0.033 0.000 0.837 234 P CB 0.223 31.937 31.700 0.023 0.000 0.786 235 D N -3.320 117.134 120.400 0.089 0.000 2.402 235 D HA 0.051 4.695 4.640 0.007 0.000 0.216 235 D C 0.037 176.427 176.300 0.150 0.000 1.128 235 D CA -0.318 53.739 54.000 0.096 0.000 0.833 235 D CB -0.390 40.471 40.800 0.102 0.000 0.971 235 D HN 0.185 nan 8.370 nan 0.000 0.503 236 Y N 2.106 122.421 120.300 0.024 0.000 2.425 236 Y HA 0.165 4.719 4.550 0.007 0.000 0.331 236 Y C -0.046 175.616 175.900 -0.398 0.000 1.157 236 Y CA 0.087 58.158 58.100 -0.049 0.000 1.372 236 Y CB 0.514 38.931 38.460 -0.072 0.000 1.253 236 Y HN -0.380 nan 8.280 nan 0.000 0.536 237 K N 7.618 126.910 120.400 -1.846 0.000 2.507 237 K HA 0.266 4.590 4.320 0.007 0.000 0.252 237 K C -2.338 173.514 176.600 -1.247 0.000 0.943 237 K CA -2.092 53.460 56.287 -1.225 0.000 0.808 237 K CB 1.613 33.507 32.500 -1.009 0.000 1.142 237 K HN 0.368 nan 8.250 nan 0.000 0.426 238 P HA -0.161 nan 4.420 nan 0.000 0.221 238 P C 0.869 178.037 177.300 -0.220 0.000 1.145 238 P CA 1.118 64.088 63.100 -0.217 0.000 0.795 238 P CB 0.270 31.933 31.700 -0.062 0.000 0.775 239 S N -2.529 113.014 115.700 -0.261 0.000 2.607 239 S HA 0.004 4.478 4.470 0.007 0.000 0.224 239 S C 0.551 175.116 174.600 -0.058 0.000 0.969 239 S CA -0.194 57.923 58.200 -0.139 0.000 0.927 239 S CB -1.127 62.017 63.200 -0.094 0.000 0.772 239 S HN -0.140 nan 8.310 nan 0.000 0.533 240 F N 3.586 123.464 119.950 -0.120 0.000 2.572 240 F HA 0.369 4.900 4.527 0.007 0.000 0.370 240 F C -2.060 173.573 175.800 -0.279 0.000 1.103 240 F CA -2.785 55.171 58.000 -0.073 0.000 1.286 240 F CB -0.675 38.340 39.000 0.026 0.000 1.105 240 F HN 0.041 nan 8.300 nan 0.000 0.583 241 P HA 0.062 nan 4.420 nan 0.000 0.268 241 P C -0.904 175.969 177.300 -0.712 0.000 1.205 241 P CA -0.175 62.472 63.100 -0.755 0.000 0.771 241 P CB 0.385 31.272 31.700 -1.355 0.000 0.858 242 K N 3.055 123.141 120.400 -0.524 0.000 2.263 242 K HA 0.231 4.555 4.320 0.007 0.000 0.282 242 K C -0.627 175.818 176.600 -0.259 0.000 1.089 242 K CA -0.166 55.950 56.287 -0.286 0.000 0.907 242 K CB 0.652 33.057 32.500 -0.158 0.000 1.148 242 K HN 0.499 nan 8.250 nan 0.000 0.470 243 W N 1.310 122.593 121.300 -0.029 0.000 2.666 243 W HA 0.435 5.099 4.660 0.007 0.000 0.334 243 W C 0.161 176.696 176.519 0.026 0.000 1.051 243 W CA -1.182 56.163 57.345 0.000 0.000 1.224 243 W CB 1.466 30.933 29.460 0.013 0.000 1.405 243 W HN 0.474 nan 8.180 nan 0.000 0.513 244 A N 2.948 125.927 122.820 0.264 0.000 2.351 244 A HA 0.408 4.732 4.320 0.007 0.000 0.257 244 A C 0.363 178.061 177.584 0.189 0.000 1.087 244 A CA -0.394 51.752 52.037 0.182 0.000 0.798 244 A CB 0.363 19.444 19.000 0.134 0.000 1.033 244 A HN 0.714 nan 8.150 nan 0.000 0.488 245 R N 0.556 121.162 120.500 0.177 0.000 2.679 245 R HA 0.212 4.556 4.340 0.007 0.000 0.269 245 R C -0.465 175.917 176.300 0.137 0.000 1.076 245 R CA -0.141 56.069 56.100 0.183 0.000 1.160 245 R CB 0.347 30.771 30.300 0.208 0.000 1.054 245 R HN 0.770 nan 8.270 nan 0.000 0.507 246 Q N 1.447 121.317 119.800 0.116 0.000 2.241 246 Q HA 0.255 4.600 4.340 0.007 0.000 0.262 246 Q C -0.915 175.147 176.000 0.104 0.000 1.014 246 Q CA -0.649 55.197 55.803 0.072 0.000 0.885 246 Q CB 1.440 30.184 28.738 0.011 0.000 1.311 246 Q HN 0.628 nan 8.270 nan 0.000 0.461 247 D N 0.507 120.958 120.400 0.084 0.000 2.264 247 D HA 0.114 4.758 4.640 0.007 0.000 0.249 247 D C 0.765 177.156 176.300 0.152 0.000 1.070 247 D CA -0.229 53.862 54.000 0.151 0.000 0.912 247 D CB 0.678 41.533 40.800 0.091 0.000 1.193 247 D HN 0.320 nan 8.370 nan 0.000 0.427 248 F N 1.048 120.968 119.950 -0.051 0.000 2.307 248 F HA -0.192 4.339 4.527 0.008 0.000 0.301 248 F C 2.669 178.408 175.800 -0.103 0.000 1.076 248 F CA 0.857 58.801 58.000 -0.094 0.000 1.383 248 F CB -0.593 38.341 39.000 -0.110 0.000 1.055 248 F HN 0.294 nan 8.300 nan 0.000 0.526 249 S N -0.458 115.288 115.700 0.076 0.000 2.423 249 S HA -0.232 4.242 4.470 0.007 0.000 0.231 249 S C 1.973 176.544 174.600 -0.049 0.000 1.014 249 S CA 1.250 59.453 58.200 0.005 0.000 0.965 249 S CB -0.424 62.786 63.200 0.018 0.000 0.785 249 S HN 0.405 nan 8.310 nan 0.000 0.495 250 K N 1.048 121.409 120.400 -0.065 0.000 2.243 250 K HA 0.194 4.518 4.320 0.007 0.000 0.201 250 K C 1.736 178.238 176.600 -0.162 0.000 1.051 250 K CA 0.825 57.056 56.287 -0.094 0.000 0.970 250 K CB -0.222 32.234 32.500 -0.074 0.000 0.755 250 K HN 0.265 nan 8.250 nan 0.000 0.465 251 V N 0.499 120.265 119.914 -0.247 0.000 2.323 251 V HA -0.104 4.021 4.120 0.007 0.000 0.244 251 V C 1.211 177.100 176.094 -0.342 0.000 1.041 251 V CA 1.510 63.590 62.300 -0.368 0.000 1.025 251 V CB 0.221 31.644 31.823 -0.666 0.000 0.656 251 V HN 0.343 nan 8.190 nan 0.000 0.451 252 V N -3.562 116.171 119.914 -0.302 0.000 2.562 252 V HA 0.428 4.552 4.120 0.007 0.000 0.274 252 V C -1.657 174.326 176.094 -0.186 0.000 1.075 252 V CA -1.379 60.757 62.300 -0.274 0.000 1.204 252 V CB 0.293 31.902 31.823 -0.357 0.000 1.478 252 V HN 0.209 nan 8.190 nan 0.000 0.622 253 P HA -0.153 nan 4.420 nan 0.000 0.219 253 P C -0.857 176.398 177.300 -0.074 0.000 1.161 253 P CA 2.641 65.683 63.100 -0.097 0.000 0.909 253 P CB -1.179 30.470 31.700 -0.084 0.000 0.793 254 P HA -0.075 nan 4.420 nan 0.000 0.218 254 P C 0.809 178.087 177.300 -0.036 0.000 1.149 254 P CA 0.494 63.567 63.100 -0.045 0.000 0.817 254 P CB -0.304 31.372 31.700 -0.040 0.000 0.785 255 L N 2.485 123.670 121.223 -0.064 0.000 2.615 255 L HA -0.041 4.304 4.340 0.007 0.000 0.284 255 L C 0.447 177.303 176.870 -0.024 0.000 1.237 255 L CA -0.005 54.803 54.840 -0.053 0.000 0.905 255 L CB -0.638 41.321 42.059 -0.166 0.000 1.149 255 L HN 0.014 nan 8.230 nan 0.000 0.499 256 D N 2.123 122.539 120.400 0.028 0.000 2.369 256 D HA -0.002 4.642 4.640 0.007 0.000 0.241 256 D C 0.773 177.077 176.300 0.006 0.000 1.271 256 D CA -0.111 53.910 54.000 0.036 0.000 0.942 256 D CB 0.433 41.285 40.800 0.087 0.000 1.129 256 D HN 0.604 nan 8.370 nan 0.000 0.476 257 E N -0.452 119.758 120.200 0.017 0.000 2.204 257 E HA -0.167 4.187 4.350 0.007 0.000 0.194 257 E C 1.029 177.634 176.600 0.008 0.000 0.989 257 E CA 1.166 57.567 56.400 0.003 0.000 0.824 257 E CB -0.292 29.416 29.700 0.013 0.000 0.756 257 E HN 0.467 nan 8.360 nan 0.000 0.477 258 D N -0.648 119.788 120.400 0.061 0.000 2.078 258 D HA -0.111 4.533 4.640 0.007 0.000 0.193 258 D C 1.846 178.063 176.300 -0.137 0.000 0.990 258 D CA 1.627 55.707 54.000 0.132 0.000 0.827 258 D CB -0.803 40.163 40.800 0.275 0.000 0.975 258 D HN 0.368 nan 8.370 nan 0.000 0.451 259 G N 0.978 109.556 108.800 -0.370 0.000 2.476 259 G HA2 -0.311 3.654 3.960 0.007 0.000 0.218 259 G HA3 -0.311 3.654 3.960 0.007 0.000 0.218 259 G C 1.700 176.342 174.900 -0.430 0.000 1.164 259 G CA 0.825 45.403 45.100 -0.870 0.000 0.768 259 G HN 0.261 nan 8.290 nan 0.000 0.560 260 R N 0.227 120.588 120.500 -0.231 0.000 2.075 260 R HA 0.009 4.354 4.340 0.007 0.000 0.232 260 R C 2.911 179.093 176.300 -0.196 0.000 1.126 260 R CA 1.257 57.274 56.100 -0.137 0.000 0.963 260 R CB -0.608 29.677 30.300 -0.026 0.000 0.858 260 R HN 0.415 nan 8.270 nan 0.000 0.435 261 S N 1.357 116.956 115.700 -0.168 0.000 2.359 261 S HA -0.155 4.319 4.470 0.007 0.000 0.224 261 S C 1.965 176.461 174.600 -0.173 0.000 1.035 261 S CA 1.229 59.357 58.200 -0.120 0.000 1.018 261 S CB -0.207 63.020 63.200 0.046 0.000 0.876 261 S HN 0.245 nan 8.310 nan 0.000 0.448 262 L N 1.445 122.433 121.223 -0.392 0.000 2.012 262 L HA 0.049 4.393 4.340 0.007 0.000 0.210 262 L C 2.242 178.958 176.870 -0.257 0.000 1.073 262 L CA 2.000 56.498 54.840 -0.569 0.000 0.748 262 L CB -1.140 40.384 42.059 -0.892 0.000 0.891 262 L HN 0.513 nan 8.230 nan 0.000 0.431 263 L N -0.503 120.624 121.223 -0.161 0.000 2.046 263 L HA -0.175 4.169 4.340 0.007 0.000 0.208 263 L C 2.713 179.500 176.870 -0.139 0.000 1.077 263 L CA 2.228 57.034 54.840 -0.057 0.000 0.747 263 L CB -0.941 41.052 42.059 -0.109 0.000 0.896 263 L HN 0.585 nan 8.230 nan 0.000 0.432 264 S N -1.525 113.975 115.700 -0.334 0.000 2.402 264 S HA -0.224 4.250 4.470 0.007 0.000 0.229 264 S C 1.882 176.150 174.600 -0.553 0.000 1.021 264 S CA 1.149 58.996 58.200 -0.589 0.000 0.974 264 S CB -0.645 61.945 63.200 -1.017 0.000 0.800 264 S HN 0.702 nan 8.310 nan 0.000 0.484 265 Q N 0.145 119.640 119.800 -0.508 0.000 2.297 265 Q HA 0.181 4.525 4.340 0.007 0.000 0.204 265 Q C 2.133 177.883 176.000 -0.417 0.000 0.962 265 Q CA 1.075 56.470 55.803 -0.681 0.000 0.879 265 Q CB -0.301 28.296 28.738 -0.236 0.000 0.947 265 Q HN 0.633 nan 8.270 nan 0.000 0.462 266 M N -0.034 119.423 119.600 -0.237 0.000 2.319 266 M HA -0.075 4.409 4.480 0.007 0.000 0.265 266 M C 1.067 177.274 176.300 -0.156 0.000 1.068 266 M CA 1.095 56.323 55.300 -0.119 0.000 1.118 266 M CB 0.220 32.782 32.600 -0.062 0.000 1.395 266 M HN 0.141 nan 8.290 nan 0.000 0.435 267 L N -0.939 120.125 121.223 -0.266 0.000 2.783 267 L HA 0.158 4.503 4.340 0.007 0.000 0.236 267 L C -0.018 176.840 176.870 -0.020 0.000 1.225 267 L CA -0.398 54.243 54.840 -0.331 0.000 1.026 267 L CB -0.978 40.820 42.059 -0.434 0.000 1.314 267 L HN 0.206 nan 8.230 nan 0.000 0.489 268 H N -1.575 117.526 119.070 0.052 0.000 2.815 268 H HA -0.034 4.526 4.556 0.007 0.000 0.350 268 H C 0.475 175.840 175.328 0.061 0.000 1.080 268 H CA -0.215 55.856 56.048 0.038 0.000 1.433 268 H CB 1.032 30.803 29.762 0.016 0.000 1.432 268 H HN 0.037 nan 8.280 nan 0.000 0.592 269 Y N 0.461 120.846 120.300 0.141 0.000 2.242 269 Y HA -0.161 4.393 4.550 0.007 0.000 0.291 269 Y C 1.169 176.468 175.900 -1.001 0.000 1.137 269 Y CA 1.234 59.202 58.100 -0.220 0.000 1.181 269 Y CB 0.089 38.540 38.460 -0.015 0.000 0.989 269 Y HN 0.620 nan 8.280 nan 0.000 0.527 270 D N 0.511 120.593 120.400 -0.530 0.000 2.280 270 D HA 0.100 4.744 4.640 0.007 0.000 0.243 270 D C -1.992 174.119 176.300 -0.315 0.000 1.129 270 D CA -2.651 50.869 54.000 -0.800 0.000 0.848 270 D CB 1.468 42.071 40.800 -0.328 0.000 1.107 270 D HN -0.015 nan 8.370 nan 0.000 0.471 271 P HA -0.072 nan 4.420 nan 0.000 0.225 271 P C 0.517 177.839 177.300 0.035 0.000 1.148 271 P CA 0.776 63.858 63.100 -0.029 0.000 0.779 271 P CB 0.400 32.127 31.700 0.045 0.000 0.780 272 N N -0.579 118.142 118.700 0.034 0.000 2.416 272 N HA -0.049 4.696 4.740 0.007 0.000 0.177 272 N C 1.427 176.971 175.510 0.055 0.000 1.036 272 N CA 0.688 53.772 53.050 0.056 0.000 0.901 272 N CB -0.076 38.450 38.487 0.065 0.000 0.976 272 N HN -0.072 nan 8.380 nan 0.000 0.444 273 K N 0.303 120.728 120.400 0.041 0.000 2.379 273 K HA 0.116 4.440 4.320 0.007 0.000 0.194 273 K C 0.299 177.023 176.600 0.207 0.000 1.031 273 K CA -0.002 56.327 56.287 0.069 0.000 1.037 273 K CB 0.165 32.632 32.500 -0.055 0.000 0.824 273 K HN 0.136 nan 8.250 nan 0.000 0.516 274 R N 1.405 122.011 120.500 0.176 0.000 2.570 274 R HA 0.100 4.445 4.340 0.007 0.000 0.277 274 R C 0.193 176.578 176.300 0.141 0.000 1.039 274 R CA -0.059 56.149 56.100 0.181 0.000 1.065 274 R CB 0.202 30.593 30.300 0.151 0.000 0.964 274 R HN 0.071 nan 8.270 nan 0.000 0.428 275 I N 2.978 123.611 120.570 0.106 0.000 2.754 275 I HA -0.054 4.120 4.170 0.007 0.000 0.285 275 I C 0.313 176.500 176.117 0.116 0.000 1.166 275 I CA 0.362 61.728 61.300 0.109 0.000 1.417 275 I CB 0.835 38.892 38.000 0.095 0.000 1.382 275 I HN 0.819 nan 8.210 nan 0.000 0.588 276 S N 5.592 121.363 115.700 0.118 0.000 2.632 276 S HA 0.385 4.859 4.470 0.007 0.000 0.267 276 S C 0.991 175.673 174.600 0.135 0.000 1.276 276 S CA -0.198 58.080 58.200 0.130 0.000 0.998 276 S CB 1.622 64.889 63.200 0.112 0.000 0.953 276 S HN 0.802 nan 8.310 nan 0.000 0.547 277 A N 1.566 124.481 122.820 0.159 0.000 1.902 277 A HA -0.067 4.257 4.320 0.007 0.000 0.217 277 A C 2.170 179.788 177.584 0.057 0.000 1.181 277 A CA 1.455 53.551 52.037 0.098 0.000 0.623 277 A CB -0.805 18.236 19.000 0.069 0.000 0.818 277 A HN 0.901 nan 8.150 nan 0.000 0.443 278 K N -0.426 120.013 120.400 0.066 0.000 2.057 278 K HA -0.021 4.303 4.320 0.007 0.000 0.206 278 K C 2.298 178.945 176.600 0.078 0.000 1.050 278 K CA 1.060 57.376 56.287 0.049 0.000 0.935 278 K CB -0.282 32.247 32.500 0.049 0.000 0.715 278 K HN 0.439 nan 8.250 nan 0.000 0.439 279 A N 1.442 124.322 122.820 0.100 0.000 1.930 279 A HA -0.064 4.260 4.320 0.007 0.000 0.217 279 A C 2.349 180.041 177.584 0.179 0.000 1.175 279 A CA 1.639 53.750 52.037 0.124 0.000 0.627 279 A CB -0.606 18.465 19.000 0.118 0.000 0.815 279 A HN 0.316 nan 8.150 nan 0.000 0.443 280 A N -0.145 122.785 122.820 0.184 0.000 1.978 280 A HA -0.067 4.257 4.320 0.007 0.000 0.220 280 A C 2.082 179.911 177.584 0.409 0.000 1.170 280 A CA 1.444 53.645 52.037 0.272 0.000 0.636 280 A CB -0.600 18.526 19.000 0.211 0.000 0.810 280 A HN 0.490 nan 8.150 nan 0.000 0.448 281 L N -1.250 120.107 121.223 0.224 0.000 2.191 281 L HA -0.161 4.184 4.340 0.007 0.000 0.212 281 L C 2.672 179.756 176.870 0.356 0.000 1.103 281 L CA 0.978 55.897 54.840 0.132 0.000 0.769 281 L CB -0.323 41.683 42.059 -0.088 0.000 0.908 281 L HN 0.447 nan 8.230 nan 0.000 0.438 282 A N -2.404 120.597 122.820 0.300 0.000 2.275 282 A HA -0.026 4.298 4.320 0.007 0.000 0.212 282 A C 0.896 178.652 177.584 0.286 0.000 1.201 282 A CA -0.211 51.981 52.037 0.259 0.000 0.843 282 A CB -0.544 18.550 19.000 0.156 0.000 0.873 282 A HN 0.294 nan 8.150 nan 0.000 0.492 283 H N 1.027 120.273 119.070 0.293 0.000 2.972 283 H HA 0.057 4.617 4.556 0.007 0.000 0.343 283 H C -1.632 173.791 175.328 0.158 0.000 1.054 283 H CA -0.845 55.319 56.048 0.194 0.000 1.412 283 H CB 1.115 30.973 29.762 0.159 0.000 1.385 283 H HN 0.047 nan 8.280 nan 0.000 0.600 284 P HA -0.176 nan 4.420 nan 0.000 0.219 284 P C 1.508 178.928 177.300 0.199 0.000 1.146 284 P CA 0.749 63.880 63.100 0.051 0.000 0.808 284 P CB -0.210 31.456 31.700 -0.056 0.000 0.779 285 F N 0.136 120.189 119.950 0.171 0.000 2.154 285 F HA -0.190 4.341 4.527 0.007 0.000 0.301 285 F C 1.544 177.180 175.800 -0.273 0.000 1.087 285 F CA 1.378 59.281 58.000 -0.161 0.000 1.274 285 F CB -0.859 37.833 39.000 -0.513 0.000 1.009 285 F HN -0.199 nan 8.300 nan 0.000 0.485 286 F N 0.010 120.035 119.950 0.125 0.000 2.811 286 F HA 0.044 4.575 4.527 0.007 0.000 0.301 286 F C 2.219 177.943 175.800 -0.126 0.000 1.151 286 F CA 0.380 58.331 58.000 -0.082 0.000 1.412 286 F CB -1.194 37.872 39.000 0.110 0.000 1.113 286 F HN 0.027 nan 8.300 nan 0.000 0.579 287 Q N 1.511 121.353 119.800 0.070 0.000 2.112 287 Q HA -0.215 4.129 4.340 0.007 0.000 0.206 287 Q C 1.008 176.984 176.000 -0.040 0.000 0.987 287 Q CA 2.092 57.910 55.803 0.024 0.000 0.858 287 Q CB -0.388 28.361 28.738 0.020 0.000 0.905 287 Q HN 0.429 nan 8.270 nan 0.000 0.420 288 D N -0.964 119.387 120.400 -0.082 0.000 2.587 288 D HA 0.064 4.708 4.640 0.007 0.000 0.233 288 D C -0.292 175.919 176.300 -0.149 0.000 1.213 288 D CA -0.370 53.569 54.000 -0.101 0.000 0.827 288 D CB -0.421 40.327 40.800 -0.087 0.000 1.006 288 D HN 0.084 nan 8.370 nan 0.000 0.490 289 V N 1.390 121.190 119.914 -0.190 0.000 2.655 289 V HA 0.324 4.448 4.120 0.007 0.000 0.300 289 V C 0.509 176.459 176.094 -0.241 0.000 1.044 289 V CA 0.646 62.788 62.300 -0.264 0.000 1.095 289 V CB 0.724 32.257 31.823 -0.483 0.000 0.952 289 V HN 0.617 nan 8.190 nan 0.000 0.485 290 T N 3.579 118.021 114.554 -0.187 0.000 2.807 290 T HA 0.503 4.857 4.350 0.007 0.000 0.277 290 T C -0.479 174.150 174.700 -0.118 0.000 1.006 290 T CA -0.853 61.165 62.100 -0.137 0.000 1.006 290 T CB 1.576 70.385 68.868 -0.099 0.000 1.274 290 T HN 0.634 nan 8.240 nan 0.000 0.569 291 K N 2.040 122.393 120.400 -0.077 0.000 2.579 291 K HA 0.446 4.771 4.320 0.007 0.000 0.225 291 K C -2.691 173.881 176.600 -0.047 0.000 0.992 291 K CA -1.728 54.529 56.287 -0.049 0.000 1.018 291 K CB 0.698 33.187 32.500 -0.018 0.000 1.249 291 K HN 0.450 nan 8.250 nan 0.000 0.489 292 P HA 0.102 nan 4.420 nan 0.000 0.279 292 P C -0.725 176.549 177.300 -0.044 0.000 1.252 292 P CA -0.779 62.289 63.100 -0.054 0.000 0.811 292 P CB 1.007 32.668 31.700 -0.066 0.000 1.035 293 V N -0.204 119.700 119.914 -0.017 0.000 2.509 293 V HA 0.565 4.689 4.120 0.007 0.000 0.284 293 V C -2.205 173.903 176.094 0.025 0.000 1.047 293 V CA -1.790 60.509 62.300 -0.001 0.000 0.952 293 V CB 0.514 32.341 31.823 0.007 0.000 0.988 293 V HN 0.490 nan 8.190 nan 0.000 0.469 294 P HA 0.253 nan 4.420 nan 0.000 0.276 294 P C -0.886 176.506 177.300 0.154 0.000 1.261 294 P CA -0.099 63.071 63.100 0.117 0.000 0.800 294 P CB 0.399 32.019 31.700 -0.132 0.000 1.066 295 H N 1.183 120.371 119.070 0.196 0.000 2.685 295 H HA 0.431 4.991 4.556 0.007 0.000 0.286 295 H C -1.339 174.104 175.328 0.192 0.000 1.102 295 H CA -0.555 55.587 56.048 0.158 0.000 1.254 295 H CB -0.141 29.714 29.762 0.154 0.000 1.397 295 H HN 0.227 nan 8.280 nan 0.000 0.473 296 L N 4.192 125.355 121.223 -0.100 0.000 2.362 296 L HA 0.432 4.776 4.340 0.007 0.000 0.275 296 L C 0.048 176.880 176.870 -0.064 0.000 0.998 296 L CA -0.736 54.022 54.840 -0.138 0.000 0.820 296 L CB 2.442 44.418 42.059 -0.138 0.000 1.270 296 L HN 0.542 nan 8.230 nan 0.000 0.415 297 R N 3.251 123.727 120.500 -0.040 0.000 2.246 297 R HA 0.591 4.935 4.340 0.007 0.000 0.332 297 R C -0.615 175.692 176.300 0.012 0.000 0.974 297 R CA -0.316 55.784 56.100 0.001 0.000 0.837 297 R CB 0.952 31.268 30.300 0.026 0.000 1.145 297 R HN 0.541 nan 8.270 nan 0.000 0.467 298 L N 0.000 121.228 121.223 0.008 0.000 2.949 298 L HA 0.000 4.344 4.340 0.007 0.000 0.249 298 L CA 0.000 54.864 54.840 0.039 0.000 0.813 298 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502